5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

C27H26ClN9 — CID 10459065

IUPAC5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESC/N=c1/c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2nc(NCC2CC2)n1C
InChIInChI=1S/C27H26ClN9/c1-30-26-23-24(22-10-17(12-29)14-35(22)2)37(15-18-8-9-31-21-7-6-19(28)11-20(18)21)34-25(23)33-27(36(26)3)32-13-16-4-5-16/h6-11,14,16H,4-5,13,15H2,1-3H3,(H,32,33,34)/b30-26-
InChIKeyJCEMODISQYSBEB-BXVZCJGGSA-N
MW512.02 g/mol
LogP4.25
Rot. Bonds6

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 10459065) has the molecular formula C27H26ClN9 and a molecular weight of 512.02 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID10459065
Molecular FormulaC27H26ClN9
Molecular Weight512.02 g/mol
Exact Mass511.20
IUPAC Name5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESC/N=c1/c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2nc(NCC2CC2)n1C
InChIInChI=1S/C27H26ClN9/c1-30-26-23-24(22-10-17(12-29)14-35(22)2)37(15-18-8-9-31-21-7-6-19(28)11-20(18)21)34-25(23)33-27(36(26)3)32-13-16-4-5-16/h6-11,14,16H,4-5,13,15H2,1-3H3,(H,32,33,34)/b30-26-
InChIKeyJCEMODISQYSBEB-BXVZCJGGSA-N
XLogP4.25
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.02
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile 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 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 10459065) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is C/N=c1/c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2nc(NCC2CC2)n1C.
What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is JCEMODISQYSBEB-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H26ClN9/c1-30-26-23-24(22-10-17(12-29)14-35(22)2)37(15-18-8-9-31-21-7-6-19(28)11-20(18)21)34-25(23)33-27(36(26)3)32-13-16-4-5-16/h6-11,14,16H,4-5,13,15H2,1-3H3,(H,32,33,34)/b30-26-.
What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 512.02 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-6-(cyclopropylmethylamino)-5-methyl-4-methyliminopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 10459065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).