1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

C77H71N19O4S4 — CID 158134303

IUPAC1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESC/N=C1\C=CC=C2C1=Nc1nc(SC3=CNC4=CC=CN(O)C4=C3)nc(N3CC(O)C3)c12.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c1-2.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(CO)C3)c1-2
InChIInChI=1S/C30H28N6OS2.C25H24N6OS.C22H19N7O2S/c1-31-22-6-2-5-20-21(22)16-25-27(20)29(36-12-9-18(10-13-36)28(37)26-8-4-14-38-26)35-30(34-25)39-19-15-24-23(33-17-19)7-3-11-32-24;1-26-19-5-2-4-17-18(19)11-22-23(17)24(31-9-7-15(13-31)14-32)30-25(29-22)33-16-10-21-20(28-12-16)6-3-8-27-21;1-23-16-5-2-4-14-18-20(25-19(14)16)26-22(27-21(18)28-10-12(30)11-28)32-13-8-17-15(24-9-13)6-3-7-29(17)31/h2-8,11,14-15,17-18,28,31,37H,9-10,12-13,16H2,1H3;2-6,8,10,12,15,26,32H,7,9,11,13-14H2,1H3;2-9,12,24,30-31H,10-11H2,1H3/b;;23-16+
InChIKeyMSLYBBYLEPNPGS-CAXSVSKLSA-N
MW1454.81 g/mol
LogP12.49
Rot. Bonds14

About 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 158134303) has the molecular formula C77H71N19O4S4 and a molecular weight of 1454.81 g/mol. Its IUPAC name is 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID158134303
Molecular FormulaC77H71N19O4S4
Molecular Weight1454.81 g/mol
Exact Mass1453.48
IUPAC Name1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESC/N=C1\C=CC=C2C1=Nc1nc(SC3=CNC4=CC=CN(O)C4=C3)nc(N3CC(O)C3)c12.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c1-2.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(CO)C3)c1-2
InChIInChI=1S/C30H28N6OS2.C25H24N6OS.C22H19N7O2S/c1-31-22-6-2-5-20-21(22)16-25-27(20)29(36-12-9-18(10-13-36)28(37)26-8-4-14-38-26)35-30(34-25)39-19-15-24-23(33-17-19)7-3-11-32-24;1-26-19-5-2-4-17-18(19)11-22-23(17)24(31-9-7-15(13-31)14-32)30-25(29-22)33-16-10-21-20(28-12-16)6-3-8-27-21;1-23-16-5-2-4-14-18-20(25-19(14)16)26-22(27-21(18)28-10-12(30)11-28)32-13-8-17-15(24-9-13)6-3-7-29(17)31/h2-8,11,14-15,17-18,28,31,37H,9-10,12-13,16H2,1H3;2-6,8,10,12,15,26,32H,7,9,11,13-14H2,1H3;2-9,12,24,30-31H,10-11H2,1H3/b;;23-16+
InChIKeyMSLYBBYLEPNPGS-CAXSVSKLSA-N
XLogP12.49
TPSA283.59 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.81
LogP ≤ 512.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 157101761
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylquinolin-7-yl)sulfanyl-9H-indeno[2,1-d]pyrimidin-8-amine
CID 160601350
4-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 158379382
(3S,4S)-4-methyl-1-[8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-3-amine
CID 162257316
[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 162304250
4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine
CID 158847697
ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 89460947
4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 157383138
(3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159155597
4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 162019809
(1S,5R)-N,N-dibenzyl-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 122659108
[1-[3-(methylamino)quinoxalin-2-yl]pyrrolidin-3-yl]methanol
CID 71648040

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol (CID 158134303) is 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is C/N=C1\C=CC=C2C1=Nc1nc(SC3=CNC4=CC=CN(O)C4=C3)nc(N3CC(O)C3)c12.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c1-2.CNc1cccc2c1Cc1nc(Sc3cnc4cccnc4c3)nc(N3CCC(CO)C3)c1-2.
What is the InChIKey of 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is MSLYBBYLEPNPGS-CAXSVSKLSA-N. The full InChI is InChI=1S/C30H28N6OS2.C25H24N6OS.C22H19N7O2S/c1-31-22-6-2-5-20-21(22)16-25-27(20)29(36-12-9-18(10-13-36)28(37)26-8-4-14-38-26)35-30(34-25)39-19-15-24-23(33-17-19)7-3-11-32-24;1-26-19-5-2-4-17-18(19)11-22-23(17)24(31-9-7-15(13-31)14-32)30-25(29-22)33-16-10-21-20(28-12-16)6-3-8-27-21;1-23-16-5-2-4-14-18-20(25-19(14)16)26-22(27-21(18)28-10-12(30)11-28)32-13-8-17-15(24-9-13)6-3-7-29(17)31/h2-8,11,14-15,17-18,28,31,37H,9-10,12-13,16H2,1H3;2-6,8,10,12,15,26,32H,7,9,11,13-14H2,1H3;2-9,12,24,30-31H,10-11H2,1H3/b;;23-16+.
What are the key properties of 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 1454.81 g/mol, XLogP of 12.49, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 158134303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).