1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide

C18H14ClN5O — CID 133081491

IUPAC1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-n1cc(-c2ncnc3c2C=NC3)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-12(19)5-15(10)24-8-11(4-16(24)18(20)25)17-13-6-21-7-14(13)22-9-23-17/h2-6,8-9H,7H2,1H3,(H2,20,25)
InChIKeyNTYCHIXDCDCEAT-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.93
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide

1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide (PubChem CID 133081491) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide
PubChem CID133081491
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-n1cc(-c2ncnc3c2C=NC3)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-12(19)5-15(10)24-8-11(4-16(24)18(20)25)17-13-6-21-7-14(13)22-9-23-17/h2-6,8-9H,7H2,1H3,(H2,20,25)
InChIKeyNTYCHIXDCDCEAT-UHFFFAOYSA-N
XLogP2.93
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide 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 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide (CID 133081491) is 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide is Cc1ccc(Cl)cc1-n1cc(-c2ncnc3c2C=NC3)cc1C(N)=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is NTYCHIXDCDCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-10-2-3-12(19)5-15(10)24-8-11(4-16(24)18(20)25)17-13-6-21-7-14(13)22-9-23-17/h2-6,8-9H,7H2,1H3,(H2,20,25).
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 351.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 133081491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).