3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile

C26H25N9O — CID 121361023

IUPAC3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cnc4[nH]ncc4c3)nc2N1C1CCCCC1
InChIInChI=1S/C26H25N9O/c1-16-25(36)35(21-9-5-6-17(10-21)12-27)22-15-29-26(31-19-11-18-13-30-33-23(18)28-14-19)32-24(22)34(16)20-7-3-2-4-8-20/h5-6,9-11,13-16,20H,2-4,7-8H2,1H3,(H,28,30,33)(H,29,31,32)/t16-/m1/s1
InChIKeyFRJZDYHENXNQLO-MRXNPFEDSA-N
MW479.55 g/mol
LogP4.57
Rot. Bonds4

About 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile

3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile (PubChem CID 121361023) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
PubChem CID121361023
Molecular FormulaC26H25N9O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cnc4[nH]ncc4c3)nc2N1C1CCCCC1
InChIInChI=1S/C26H25N9O/c1-16-25(36)35(21-9-5-6-17(10-21)12-27)22-15-29-26(31-19-11-18-13-30-33-23(18)28-14-19)32-24(22)34(16)20-7-3-2-4-8-20/h5-6,9-11,13-16,20H,2-4,7-8H2,1H3,(H,28,30,33)(H,29,31,32)/t16-/m1/s1
InChIKeyFRJZDYHENXNQLO-MRXNPFEDSA-N
XLogP4.57
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile?
The IUPAC name of 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile (CID 121361023) is 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile?
The canonical SMILES for 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile is C[C@@H]1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cnc4[nH]ncc4c3)nc2N1C1CCCCC1.
What is the InChIKey of 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile?
The InChIKey is FRJZDYHENXNQLO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25N9O/c1-16-25(36)35(21-9-5-6-17(10-21)12-27)22-15-29-26(31-19-11-18-13-30-33-23(18)28-14-19)32-24(22)34(16)20-7-3-2-4-8-20/h5-6,9-11,13-16,20H,2-4,7-8H2,1H3,(H,28,30,33)(H,29,31,32)/t16-/m1/s1.
What are the key properties of 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile?
3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile has a molecular weight of 479.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 121361023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).