2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide

C31H32N6O2 — CID 67502777

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2cncc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O2/c1-18(2)30-29-25(20-13-19-5-3-4-6-26(19)34-15-20)16-33-17-28(29)37(36-30)22-9-12-24(31(32)39)27(14-22)35-21-7-10-23(38)11-8-21/h3-6,9,12-18,21,23,35,38H,7-8,10-11H2,1-2H3,(H2,32,39)
InChIKeyZNMJSCLURRKIMU-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.57
Rot. Bonds6

About 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide

2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide (PubChem CID 67502777) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide
PubChem CID67502777
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2cncc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O2/c1-18(2)30-29-25(20-13-19-5-3-4-6-26(19)34-15-20)16-33-17-28(29)37(36-30)22-9-12-24(31(32)39)27(14-22)35-21-7-10-23(38)11-8-21/h3-6,9,12-18,21,23,35,38H,7-8,10-11H2,1-2H3,(H2,32,39)
InChIKeyZNMJSCLURRKIMU-UHFFFAOYSA-N
XLogP5.57
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide (CID 67502777) is 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2cncc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide?
The InChIKey is ZNMJSCLURRKIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-18(2)30-29-25(20-13-19-5-3-4-6-26(19)34-15-20)16-33-17-28(29)37(36-30)22-9-12-24(31(32)39)27(14-22)35-21-7-10-23(38)11-8-21/h3-6,9,12-18,21,23,35,38H,7-8,10-11H2,1-2H3,(H2,32,39).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide has a molecular weight of 520.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide is sourced from PubChem (CID 67502777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).