1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol

C32H33N9O — CID 123716052

IUPAC1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
SMILESC=C1C=C(C2CC2)c2c(nc(-c3ccnc(Nc4ncn(-c5ccccc5)n4)c3)nc2N2CCC3(O)CNCCC23)C1
InChIInChI=1S/C32H33N9O/c1-20-15-24(21-7-8-21)28-25(16-20)36-29(38-30(28)40-14-11-32(42)18-33-12-10-26(32)40)22-9-13-34-27(17-22)37-31-35-19-41(39-31)23-5-3-2-4-6-23/h2-6,9,13,15,17,19,21,26,33,42H,1,7-8,10-12,14,16,18H2,(H,34,37,39)
InChIKeyUDZUPQKSPGZVNP-UHFFFAOYSA-N
MW559.68 g/mol
LogP4.07
Rot. Bonds6

About 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol

1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol (PubChem CID 123716052) has the molecular formula C32H33N9O and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol.

Molecular Properties

Compound Name1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
PubChem CID123716052
Molecular FormulaC32H33N9O
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
SMILESC=C1C=C(C2CC2)c2c(nc(-c3ccnc(Nc4ncn(-c5ccccc5)n4)c3)nc2N2CCC3(O)CNCCC23)C1
InChIInChI=1S/C32H33N9O/c1-20-15-24(21-7-8-21)28-25(16-20)36-29(38-30(28)40-14-11-32(42)18-33-12-10-26(32)40)22-9-13-34-27(17-22)37-31-35-19-41(39-31)23-5-3-2-4-6-23/h2-6,9,13,15,17,19,21,26,33,42H,1,7-8,10-12,14,16,18H2,(H,34,37,39)
InChIKeyUDZUPQKSPGZVNP-UHFFFAOYSA-N
XLogP4.07
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol with MolForge

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Related Compounds

3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224368
US10829493, Example 12
CID 155190314
3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
CID 78054528
4-(3-benzyl-5-ethyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146100
4-(3-benzyl-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118200120
US9670208, Example 35
CID 118209519
(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
CID 123133170
(3R)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
CID 123133171
(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 123133193
(3S)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 123133195
4-[(5R)-5-benzyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136982503

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The IUPAC name of 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol (CID 123716052) is 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol.
What is the SMILES notation for 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The canonical SMILES for 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol is C=C1C=C(C2CC2)c2c(nc(-c3ccnc(Nc4ncn(-c5ccccc5)n4)c3)nc2N2CCC3(O)CNCCC23)C1.
What is the InChIKey of 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The InChIKey is UDZUPQKSPGZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O/c1-20-15-24(21-7-8-21)28-25(16-20)36-29(38-30(28)40-14-11-32(42)18-33-12-10-26(32)40)22-9-13-34-27(17-22)37-31-35-19-41(39-31)23-5-3-2-4-6-23/h2-6,9,13,15,17,19,21,26,33,42H,1,7-8,10-12,14,16,18H2,(H,34,37,39).
What are the key properties of 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol has a molecular weight of 559.68 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol is sourced from PubChem (CID 123716052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).