(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine

C174H213Br3N77O7+ — CID 160945991

IUPAC(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCC(c1cc(N)n2ncc(-c3cnn(C)c3)c2n1)C1CCCNC1.C[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1.Cc1cc(NCCCN)n2ncc(-c3ccncc3)c2n1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CCC4CCCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(N)=O)NC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@H]5COC(=O)N5C4)nc23)cn1
InChIInChI=1S/C33H38N13O2.C17H22BrN7.C17H19N7O2.C17H23N7.C16H20N8O.C15H19BrN8.C15H18BrN7O.C15H19N7O.C15H18N6.C14H17N7/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21;1-24-10-11(8-21-24)13-9-22-25-16(19)15(18)14(23-17(13)25)6-5-12-4-2-3-7-20-12;1-22-7-11(5-19-22)13-6-20-24-15(18)4-14(21-16(13)24)10-2-3-12-9-26-17(25)23(12)8-10;1-11(12-4-3-5-19-7-12)15-6-16(18)24-17(22-15)14(9-21-24)13-8-20-23(2)10-13;1-23-8-10(6-20-23)11-7-21-24-14(17)4-13(22-16(11)24)9-2-3-12(15(18)25)19-5-9;1-23-8-9(5-20-23)11-7-21-24-14(17)13(16)12(22-15(11)24)4-10-6-18-2-3-19-10;1-22-8-9(5-19-22)11-7-20-23-14(17)13(16)12(21-15(11)23)4-10-6-18-2-3-24-10;1-21-9-10(6-18-21)13-8-19-22-14(16)5-11(20-15(13)22)4-12-7-17-2-3-23-12;1-11-9-14(18-6-2-5-16)21-15(20-11)13(10-19-21)12-3-7-17-8-4-12;1-20-8-10(6-17-20)12-7-18-21-13(15)3-11(19-14(12)21)2-9-4-16-5-9/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3;8-10,12,20H,2-7,19H2,1H3;4-7,10,12H,2-3,8-9,18H2,1H3;6,8-12,19H,3-5,7,18H2,1-2H3;4,6-9,12,19H,2-3,5,17H2,1H3,(H2,18,25);5,7-8,10,18-19H,2-4,6,17H2,1H3;5,7-8,10,18H,2-4,6,17H2,1H3;5-6,8-9,12,17H,2-4,7,16H2,1H3;3-4,7-10,18H,2,5-6,16H2,1H3;3,6-9,16H,2,4-5,15H2,1H3/q+1;;;;;;;;;/t;;10-,12-;;9-,12-;;;;;/m..0.0...../s1
InChIKeyIVQHMBYDYQQBQX-KOWZNBITSA-N
MW3734.86 g/mol
LogP11.65
Rot. Bonds35

About (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine

(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (PubChem CID 160945991) has the molecular formula C174H213Br3N77O7+ and a molecular weight of 3734.86 g/mol. Its IUPAC name is (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine.

Molecular Properties

Compound Name(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
PubChem CID160945991
Molecular FormulaC174H213Br3N77O7+
Molecular Weight3734.86 g/mol
Exact Mass3729.62
IUPAC Name(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCC(c1cc(N)n2ncc(-c3cnn(C)c3)c2n1)C1CCCNC1.C[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1.Cc1cc(NCCCN)n2ncc(-c3ccncc3)c2n1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CCC4CCCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(N)=O)NC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@H]5COC(=O)N5C4)nc23)cn1
InChIInChI=1S/C33H38N13O2.C17H22BrN7.C17H19N7O2.C17H23N7.C16H20N8O.C15H19BrN8.C15H18BrN7O.C15H19N7O.C15H18N6.C14H17N7/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21;1-24-10-11(8-21-24)13-9-22-25-16(19)15(18)14(23-17(13)25)6-5-12-4-2-3-7-20-12;1-22-7-11(5-19-22)13-6-20-24-15(18)4-14(21-16(13)24)10-2-3-12-9-26-17(25)23(12)8-10;1-11(12-4-3-5-19-7-12)15-6-16(18)24-17(22-15)14(9-21-24)13-8-20-23(2)10-13;1-23-8-10(6-20-23)11-7-21-24-14(17)4-13(22-16(11)24)9-2-3-12(15(18)25)19-5-9;1-23-8-9(5-20-23)11-7-21-24-14(17)13(16)12(22-15(11)24)4-10-6-18-2-3-19-10;1-22-8-9(5-19-22)11-7-20-23-14(17)13(16)12(21-15(11)23)4-10-6-18-2-3-24-10;1-21-9-10(6-18-21)13-8-19-22-14(16)5-11(20-15(13)22)4-12-7-17-2-3-23-12;1-11-9-14(18-6-2-5-16)21-15(20-11)13(10-19-21)12-3-7-17-8-4-12;1-20-8-10(6-17-20)12-7-18-21-13(15)3-11(19-14(12)21)2-9-4-16-5-9/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3;8-10,12,20H,2-7,19H2,1H3;4-7,10,12H,2-3,8-9,18H2,1H3;6,8-12,19H,3-5,7,18H2,1-2H3;4,6-9,12,19H,2-3,5,17H2,1H3,(H2,18,25);5,7-8,10,18-19H,2-4,6,17H2,1H3;5,7-8,10,18H,2-4,6,17H2,1H3;5-6,8-9,12,17H,2-4,7,16H2,1H3;3-4,7-10,18H,2,5-6,16H2,1H3;3,6-9,16H,2,4-5,15H2,1H3/q+1;;;;;;;;;/t;;10-,12-;;9-,12-;;;;;/m..0.0...../s1
InChIKeyIVQHMBYDYQQBQX-KOWZNBITSA-N
XLogP11.65
TPSA1023.35 Ų
H-Bond Donors23
H-Bond Acceptors81
Rotatable Bonds35
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003734.86
LogP ≤ 511.65
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1081

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The IUPAC name of (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (CID 160945991) is (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine.
What is the SMILES notation for (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The canonical SMILES for (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is CC(c1cc(N)n2ncc(-c3cnn(C)c3)c2n1)C1CCCNC1.C[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1.Cc1cc(NCCCN)n2ncc(-c3ccncc3)c2n1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(CCC4CCCCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(CC4CNCCO4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(N)=O)NC4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@H]5COC(=O)N5C4)nc23)cn1.
What is the InChIKey of (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The InChIKey is IVQHMBYDYQQBQX-KOWZNBITSA-N. The full InChI is InChI=1S/C33H38N13O2.C17H22BrN7.C17H19N7O2.C17H23N7.C16H20N8O.C15H19BrN8.C15H18BrN7O.C15H19N7O.C15H18N6.C14H17N7/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21;1-24-10-11(8-21-24)13-9-22-25-16(19)15(18)14(23-17(13)25)6-5-12-4-2-3-7-20-12;1-22-7-11(5-19-22)13-6-20-24-15(18)4-14(21-16(13)24)10-2-3-12-9-26-17(25)23(12)8-10;1-11(12-4-3-5-19-7-12)15-6-16(18)24-17(22-15)14(9-21-24)13-8-20-23(2)10-13;1-23-8-10(6-20-23)11-7-21-24-14(17)4-13(22-16(11)24)9-2-3-12(15(18)25)19-5-9;1-23-8-9(5-20-23)11-7-21-24-14(17)13(16)12(22-15(11)24)4-10-6-18-2-3-19-10;1-22-8-9(5-19-22)11-7-20-23-14(17)13(16)12(21-15(11)23)4-10-6-18-2-3-24-10;1-21-9-10(6-18-21)13-8-19-22-14(16)5-11(20-15(13)22)4-12-7-17-2-3-23-12;1-11-9-14(18-6-2-5-16)21-15(20-11)13(10-19-21)12-3-7-17-8-4-12;1-20-8-10(6-17-20)12-7-18-21-13(15)3-11(19-14(12)21)2-9-4-16-5-9/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3;8-10,12,20H,2-7,19H2,1H3;4-7,10,12H,2-3,8-9,18H2,1H3;6,8-12,19H,3-5,7,18H2,1-2H3;4,6-9,12,19H,2-3,5,17H2,1H3,(H2,18,25);5,7-8,10,18-19H,2-4,6,17H2,1H3;5,7-8,10,18H,2-4,6,17H2,1H3;5-6,8-9,12,17H,2-4,7,16H2,1H3;3-4,7-10,18H,2,5-6,16H2,1H3;3,6-9,16H,2,4-5,15H2,1H3/q+1;;;;;;;;;/t;;10-,12-;;9-,12-;;;;;/m..0.0...../s1.
What are the key properties of (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
(6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine has a molecular weight of 3734.86 g/mol, XLogP of 11.65, 35 rotatable bonds, 23 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-6-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one;(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxamide;5-(azetidin-3-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(piperazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(2-piperidin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-(1-piperidin-3-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N'-(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is sourced from PubChem (CID 160945991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).