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

C28H35N9O — CID 10229481

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

2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine (PubChem CID 10229481) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine
• PubChem CID: 10229481
• Molecular Formula: C28H35N9O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine
• SMILES: COc1ccc(-c2nn3c(NCCCCN=C(N)N)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1
• InChI: InChI=1S/C28H35N9O/c1-38-21-13-11-19(12-14-21)26-25(22-15-18-33-28(35-22)34-20-7-2-3-8-20)23-9-6-10-24(37(23)36-26)31-16-4-5-17-32-27(29)30/h6,9-15,18,20,31H,2-5,7-8,16-17H2,1H3,(H4,29,30,32)(H,33,34,35)
• InChIKey: UENOPHWRHNSCII-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 140.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine (CID 10229481) is 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine.

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

The canonical SMILES for 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine is COc1ccc(-c2nn3c(NCCCCN=C(N)N)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1.

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

The InChIKey is UENOPHWRHNSCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-38-21-13-11-19(12-14-21)26-25(22-15-18-33-28(35-22)34-20-7-2-3-8-20)23-9-6-10-24(37(23)36-26)31-16-4-5-17-32-27(29)30/h6,9-15,18,20,31H,2-5,7-8,16-17H2,1H3,(H4,29,30,32)(H,33,34,35).

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

2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine has a molecular weight of 513.65 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine is sourced from PubChem (CID 10229481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).