3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile

C26H24N8O — CID 123992789

IUPAC3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3ccc4[nH]ncc4c3)nc2N1CC1CCC1
InChIInChI=1S/C26H24N8O/c1-16-25(35)34(21-7-3-6-18(10-21)12-27)23-14-28-26(31-24(23)33(16)15-17-4-2-5-17)30-20-8-9-22-19(11-20)13-29-32-22/h3,6-11,13-14,16-17H,2,4-5,15H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKDJYCMJYVQQGOC-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.64
Rot. Bonds5

About 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile

3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile (PubChem CID 123992789) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
PubChem CID123992789
Molecular FormulaC26H24N8O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3ccc4[nH]ncc4c3)nc2N1CC1CCC1
InChIInChI=1S/C26H24N8O/c1-16-25(35)34(21-7-3-6-18(10-21)12-27)23-14-28-26(31-24(23)33(16)15-17-4-2-5-17)30-20-8-9-22-19(11-20)13-29-32-22/h3,6-11,13-14,16-17H,2,4-5,15H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKDJYCMJYVQQGOC-UHFFFAOYSA-N
XLogP4.64
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-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

Related Compounds

3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
CID 121361023
3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile
CID 121360958
3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123361483
(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
CID 71566133
3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121361118
3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121360955
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 51347086
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 70794562
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one
CID 177375856
8-cyclopentyl-2-(1H-indazol-5-ylamino)pteridin-7-one
CID 163633208
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496

Frequently Asked Questions

What is the IUPAC name of 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The IUPAC name of 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile (CID 123992789) is 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The canonical SMILES for 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile is CC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3ccc4[nH]ncc4c3)nc2N1CC1CCC1.
What is the InChIKey of 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The InChIKey is KDJYCMJYVQQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-16-25(35)34(21-7-3-6-18(10-21)12-27)23-14-28-26(31-24(23)33(16)15-17-4-2-5-17)30-20-8-9-22-19(11-20)13-29-32-22/h3,6-11,13-14,16-17H,2,4-5,15H2,1H3,(H,29,32)(H,28,30,31).
What are the key properties of 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile has a molecular weight of 464.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 123992789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).