6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C91H111N23O5 — CID 167603599

IUPAC6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N5CCC5)CC4)cc3)nc2n1-c1cccc(C2(O)CCC2)n1
InChIInChI=1S/C32H37N7O2.C30H38N8O.C29H36N8O2/c1-2-18-38-30(40)26-21-33-31(36-29(26)39(38)28-7-3-6-27(35-28)32(41)16-4-17-32)34-24-12-8-22(9-13-24)23-10-14-25(15-11-23)37-19-5-20-37;1-7-17-37-28(39)23-19-32-29(35-27(23)38(37)26-10-8-9-24(33-26)30(2,3)4)34-25-16-13-21(18-31-25)20-11-14-22(15-12-20)36(5)6;1-6-16-36-27(38)22-18-31-28(34-26(22)37(36)25-9-7-8-23(32-25)29(2,3)39)33-24-15-12-20(17-30-24)19-10-13-21(14-11-19)35(4)5/h2-3,6-9,12-13,21,23,25,41H,1,4-5,10-11,14-20H2,(H,33,34,36);7-10,13,16,18-20,22H,1,11-12,14-15,17H2,2-6H3,(H,31,32,34,35);6-9,12,15,17-19,21,39H,1,10-11,13-14,16H2,2-5H3,(H,30,31,33,34)
InChIKeyKBRWFZZCCKIBRG-UHFFFAOYSA-N
MW1607.04 g/mol
LogP14.31
Rot. Bonds23

About 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167603599) has the molecular formula C91H111N23O5 and a molecular weight of 1607.04 g/mol. Its IUPAC name is 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167603599
Molecular FormulaC91H111N23O5
Molecular Weight1607.04 g/mol
Exact Mass1605.91
IUPAC Name6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N5CCC5)CC4)cc3)nc2n1-c1cccc(C2(O)CCC2)n1
InChIInChI=1S/C32H37N7O2.C30H38N8O.C29H36N8O2/c1-2-18-38-30(40)26-21-33-31(36-29(26)39(38)28-7-3-6-27(35-28)32(41)16-4-17-32)34-24-12-8-22(9-13-24)23-10-14-25(15-11-23)37-19-5-20-37;1-7-17-37-28(39)23-19-32-29(35-27(23)38(37)26-10-8-9-24(33-26)30(2,3)4)34-25-16-13-21(18-31-25)20-11-14-22(15-12-20)36(5)6;1-6-16-36-27(38)22-18-31-28(34-26(22)37(36)25-9-7-8-23(32-25)29(2,3)39)33-24-15-12-20(17-30-24)19-10-13-21(14-11-19)35(4)5/h2-3,6-9,12-13,21,23,25,41H,1,4-5,10-11,14-20H2,(H,33,34,36);7-10,13,16,18-20,22H,1,11-12,14-15,17H2,2-6H3,(H,31,32,34,35);6-9,12,15,17-19,21,39H,1,10-11,13-14,16H2,2-5H3,(H,30,31,33,34)
InChIKeyKBRWFZZCCKIBRG-UHFFFAOYSA-N
XLogP14.31
TPSA308.85 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.04
LogP ≤ 514.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 155451850
6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 155451847
N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide
CID 163284366
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 176966702
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 163578374
1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170242
1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167046175
6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171353422
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 169226213
[4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate
CID 170165801
methyl 4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]cyclohexane-1-carboxylate
CID 175947225
6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153338790

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167603599) is 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)C)CC4)cn3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N5CCC5)CC4)cc3)nc2n1-c1cccc(C2(O)CCC2)n1.
What is the InChIKey of 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is KBRWFZZCCKIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2.C30H38N8O.C29H36N8O2/c1-2-18-38-30(40)26-21-33-31(36-29(26)39(38)28-7-3-6-27(35-28)32(41)16-4-17-32)34-24-12-8-22(9-13-24)23-10-14-25(15-11-23)37-19-5-20-37;1-7-17-37-28(39)23-19-32-29(35-27(23)38(37)26-10-8-9-24(33-26)30(2,3)4)34-25-16-13-21(18-31-25)20-11-14-22(15-12-20)36(5)6;1-6-16-36-27(38)22-18-31-28(34-26(22)37(36)25-9-7-8-23(32-25)29(2,3)39)33-24-15-12-20(17-30-24)19-10-13-21(14-11-19)35(4)5/h2-3,6-9,12-13,21,23,25,41H,1,4-5,10-11,14-20H2,(H,33,34,36);7-10,13,16,18-20,22H,1,11-12,14-15,17H2,2-6H3,(H,31,32,34,35);6-9,12,15,17-19,21,39H,1,10-11,13-14,16H2,2-5H3,(H,30,31,33,34).
What are the key properties of 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1607.04 g/mol, XLogP of 14.31, 23 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(azetidin-1-yl)cyclohexyl]anilino]-1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[[5-[4-(dimethylamino)cyclohexyl]-2-pyridinyl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167603599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).