1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

C25H21N7OS — CID 10096132

IUPAC1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C25H21N7OS/c1-15-27-19-14-26-11-10-20(19)32(15)17-8-6-16(7-9-17)18-13-22(33)30(2)25-24(28-18)23(29-31(25)3)21-5-4-12-34-21/h4-12,14H,13H2,1-3H3
InChIKeyNFBWKDIKGMERSD-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.68
Rot. Bonds3

About 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10096132) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10096132
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC Name1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C25H21N7OS/c1-15-27-19-14-26-11-10-20(19)32(15)17-8-6-16(7-9-17)18-13-22(33)30(2)25-24(28-18)23(29-31(25)3)21-5-4-12-34-21/h4-12,14H,13H2,1-3H3
InChIKeyNFBWKDIKGMERSD-UHFFFAOYSA-N
XLogP4.68
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one 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 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10096132) is 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1.
What is the InChIKey of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is NFBWKDIKGMERSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-15-27-19-14-26-11-10-20(19)32(15)17-8-6-16(7-9-17)18-13-22(33)30(2)25-24(28-18)23(29-31(25)3)21-5-4-12-34-21/h4-12,14H,13H2,1-3H3.
What are the key properties of 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 467.56 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-thiophen-2-yl-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).