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

C28H32ClFN8 — CID 135181795

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

5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine (PubChem CID 135181795) has the molecular formula C28H32ClFN8 and a molecular weight of 535.07 g/mol. Its IUPAC name is 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine
• PubChem CID: 135181795
• Molecular Formula: C28H32ClFN8
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.24
• IUPAC Name: 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4cc(F)c5nc6n(c5c4)C(C)CCC6)n3)nc2)CC1
• InChI: InChI=1S/C28H32ClFN8/c1-3-36-9-11-37(12-10-36)17-19-7-8-24(31-15-19)33-28-32-16-21(29)26(35-28)20-13-22(30)27-23(14-20)38-18(2)5-4-6-25(38)34-27/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32,33,35)
• InChIKey: LYDUVXJJOQDXDQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine (CID 135181795) is 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine.

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

The canonical SMILES for 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4cc(F)c5nc6n(c5c4)C(C)CCC6)n3)nc2)CC1.

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

The InChIKey is LYDUVXJJOQDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN8/c1-3-36-9-11-37(12-10-36)17-19-7-8-24(31-15-19)33-28-32-16-21(29)26(35-28)20-13-22(30)27-23(14-20)38-18(2)5-4-6-25(38)34-27/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32,33,35).

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

5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine has a molecular weight of 535.07 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine is sourced from PubChem (CID 135181795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).