4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

C27H35FN8O — CID 71516739

About 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 71516739) has the molecular formula C27H35FN8O and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 71516739
• Molecular Formula: C27H35FN8O
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.29
• IUPAC Name: 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: Cc1cc(-c2cn(CCNC3CCCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F
• InChI: InChI=1S/C27H35FN8O/c1-17-14-19(6-7-21(17)28)22-15-36(13-10-31-20-4-2-3-5-20)26(34-22)18-8-11-35(12-9-18)27-23(25(30)37)24(29)32-16-33-27/h6-7,14-16,18,20,31H,2-5,8-13H2,1H3,(H2,30,37)(H2,29,32,33)
• InChIKey: LBTKEPYWOLJQQB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 71516739) is 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is Cc1cc(-c2cn(CCNC3CCCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F.

What is the InChIKey of 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is LBTKEPYWOLJQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O/c1-17-14-19(6-7-21(17)28)22-15-36(13-10-31-20-4-2-3-5-20)26(34-22)18-8-11-35(12-9-18)27-23(25(30)37)24(29)32-16-33-27/h6-7,14-16,18,20,31H,2-5,8-13H2,1H3,(H2,30,37)(H2,29,32,33).

What are the key properties of 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71516739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).