1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea

C35H40N8O4S — CID 10305206

About 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea

1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 10305206) has the molecular formula C35H40N8O4S and a molecular weight of 668.82 g/mol. Its IUPAC name is 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea
• PubChem CID: 10305206
• Molecular Formula: C35H40N8O4S
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.29
• IUPAC Name: 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea
• SMILES: COc1ccc(-c2nn3c(NCCCCNC(=O)NS(=O)(=O)c4ccc(C)cc4)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1
• InChI: InChI=1S/C35H40N8O4S/c1-24-12-18-28(19-13-24)48(45,46)42-35(44)38-22-6-5-21-36-31-11-7-10-30-32(29-20-23-37-34(40-29)39-26-8-3-4-9-26)33(41-43(30)31)25-14-16-27(47-2)17-15-25/h7,10-20,23,26,36H,3-6,8-9,21-22H2,1-2H3,(H,37,39,40)(H2,38,42,44)
• InChIKey: QWLYSDRFTNRBBK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea?

The IUPAC name of 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea (CID 10305206) is 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea.

What is the SMILES notation for 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea?

The canonical SMILES for 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea is COc1ccc(-c2nn3c(NCCCCNC(=O)NS(=O)(=O)c4ccc(C)cc4)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1.

What is the InChIKey of 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea?

The InChIKey is QWLYSDRFTNRBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O4S/c1-24-12-18-28(19-13-24)48(45,46)42-35(44)38-22-6-5-21-36-31-11-7-10-30-32(29-20-23-37-34(40-29)39-26-8-3-4-9-26)33(41-43(30)31)25-14-16-27(47-2)17-15-25/h7,10-20,23,26,36H,3-6,8-9,21-22H2,1-2H3,(H,37,39,40)(H2,38,42,44).

What are the key properties of 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea?

1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 668.82 g/mol, XLogP of 6.01, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 10305206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).