N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C33H41F2N7 — CID 146604547

About N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146604547) has the molecular formula C33H41F2N7 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146604547
• Molecular Formula: C33H41F2N7
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCC(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C2CCCC2)CC1
• InChI: InChI=1S/C33H41F2N7/c1-5-41-14-12-23(13-15-41)30(22-8-6-7-9-22)24-10-11-29(36-18-24)39-33-37-19-27(35)31(40-33)25-16-26(34)32-28(17-25)42(20(2)3)21(4)38-32/h10-11,16-20,22-23,30H,5-9,12-15H2,1-4H3,(H,36,37,39,40)
• InChIKey: QRDCMLYXUOCIDI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146604547) is N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C2CCCC2)CC1.

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

The InChIKey is QRDCMLYXUOCIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N7/c1-5-41-14-12-23(13-15-41)30(22-8-6-7-9-22)24-10-11-29(36-18-24)39-33-37-19-27(35)31(40-33)25-16-26(34)32-28(17-25)42(20(2)3)21(4)38-32/h10-11,16-20,22-23,30H,5-9,12-15H2,1-4H3,(H,36,37,39,40).

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

N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 573.74 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146604547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).