5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride

C29H26ClN7O4S — CID 44532110

IUPAC5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)o1.Cl
InChIInChI=1S/C29H25N7O4S.ClH/c1-41(38,39)12-11-30-29(37)27-10-9-26(40-27)23-14-22-24(16-31-23)32-18-33-28(22)35-21-7-8-25-20(13-21)15-34-36(25)17-19-5-3-2-4-6-19;/h2-10,13-16,18H,11-12,17H2,1H3,(H,30,37)(H,32,33,35);1H
InChIKeyQFCRORQHBXRUEN-UHFFFAOYSA-N
MW604.09 g/mol
LogP4.62
Rot. Bonds9

About 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride

5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride (PubChem CID 44532110) has the molecular formula C29H26ClN7O4S and a molecular weight of 604.09 g/mol. Its IUPAC name is 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride
PubChem CID44532110
Molecular FormulaC29H26ClN7O4S
Molecular Weight604.09 g/mol
Exact Mass603.15
IUPAC Name5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)o1.Cl
InChIInChI=1S/C29H25N7O4S.ClH/c1-41(38,39)12-11-30-29(37)27-10-9-26(40-27)23-14-22-24(16-31-23)32-18-33-28(22)35-21-7-8-25-20(13-21)15-34-36(25)17-19-5-3-2-4-6-19;/h2-10,13-16,18H,11-12,17H2,1H3,(H,30,37)(H,32,33,35);1H
InChIKeyQFCRORQHBXRUEN-UHFFFAOYSA-N
XLogP4.62
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.09
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride 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-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride?
The IUPAC name of 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride (CID 44532110) is 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride is CS(=O)(=O)CCNC(=O)c1ccc(-c2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)o1.Cl.
What is the InChIKey of 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride?
The InChIKey is QFCRORQHBXRUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O4S.ClH/c1-41(38,39)12-11-30-29(37)27-10-9-26(40-27)23-14-22-24(16-31-23)32-18-33-28(22)35-21-7-8-25-20(13-21)15-34-36(25)17-19-5-3-2-4-6-19;/h2-10,13-16,18H,11-12,17H2,1H3,(H,30,37)(H,32,33,35);1H.
What are the key properties of 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride?
5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride has a molecular weight of 604.09 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-N-(2-methylsulfonylethyl)furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 44532110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).