N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine

C27H30F2N8 — CID 129102640

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine (PubChem CID 129102640) has the molecular formula C27H30F2N8 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine
• PubChem CID: 129102640
• Molecular Formula: C27H30F2N8
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
• InChI: InChI=1S/C27H30F2N8/c1-2-35-9-11-36(12-10-35)17-18-6-7-23(30-15-18)32-27-31-16-21(29)25(34-27)19-13-20(28)26-22(14-19)37-8-4-3-5-24(37)33-26/h6-7,13-16H,2-5,8-12,17H2,1H3,(H,30,31,32,34)
• InChIKey: UBYXZTIDJPASEM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine (CID 129102640) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine?

The InChIKey is UBYXZTIDJPASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8/c1-2-35-9-11-36(12-10-35)17-18-6-7-23(30-15-18)32-27-31-16-21(29)25(34-27)19-13-20(28)26-22(14-19)37-8-4-3-5-24(37)33-26/h6-7,13-16H,2-5,8-12,17H2,1H3,(H,30,31,32,34).

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine is sourced from PubChem (CID 129102640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).