6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine

C29H35FN8 — CID 122667330

About 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine

6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 122667330) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 122667330
• Molecular Formula: C29H35FN8
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.30
• IUPAC Name: 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)ncn3)nc2)CC1
• InChI: InChI=1S/C29H35FN8/c1-3-36-10-12-37(13-11-36)18-21-8-9-27(31-17-21)35-28-16-25(32-19-33-28)22-14-24(30)29-26(15-22)38(20(2)34-29)23-6-4-5-7-23/h8-9,14-17,19,23H,3-7,10-13,18H2,1-2H3,(H,31,32,33,35)
• InChIKey: RABIAHBKTBMMEA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine (CID 122667330) is 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine is CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)ncn3)nc2)CC1.

What is the InChIKey of 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is RABIAHBKTBMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8/c1-3-36-10-12-37(13-11-36)18-21-8-9-27(31-17-21)35-28-16-25(32-19-33-28)22-14-24(30)29-26(15-22)38(20(2)34-29)23-6-4-5-7-23/h8-9,14-17,19,23H,3-7,10-13,18H2,1-2H3,(H,31,32,33,35).

What are the key properties of 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine?

6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 514.65 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 122667330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).