3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H23N9 — CID 58515047

IUPAC3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C29H23N9/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-38-28-24(27(30)32-15-33-28)26(37-38)18-10-11-22-23(13-18)36-29(31)35-22/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,35,36)
InChIKeyXBVYGSKRKFAOSD-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.11
Rot. Bonds4

About 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58515047) has the molecular formula C29H23N9 and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58515047
Molecular FormulaC29H23N9
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C29H23N9/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-38-28-24(27(30)32-15-33-28)26(37-38)18-10-11-22-23(13-18)36-29(31)35-22/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,35,36)
InChIKeyXBVYGSKRKFAOSD-UHFFFAOYSA-N
XLogP5.11
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Vactosertib
CID 54766013
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Ag-24322
CID 135413565
N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
CID 44517648
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 58515047) is 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XBVYGSKRKFAOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-38-28-24(27(30)32-15-33-28)26(37-38)18-10-11-22-23(13-18)36-29(31)35-22/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,35,36).
What are the key properties of 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 497.57 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58515047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).