N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C30H38F2N8 — CID 146603876

About N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146603876) has the molecular formula C30H38F2N8 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146603876
• Molecular Formula: C30H38F2N8
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCN(CC)CC1
• InChI: InChI=1S/C30H38F2N8/c1-6-25(39-12-8-11-38(7-2)13-14-39)21-9-10-27(33-17-21)36-30-34-18-24(32)28(37-30)22-15-23(31)29-26(16-22)40(19(3)4)20(5)35-29/h9-10,15-19,25H,6-8,11-14H2,1-5H3,(H,33,34,36,37)
• InChIKey: PDYPRROBBRRDGX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146603876) is N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-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-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCN(CC)CC1.

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

The InChIKey is PDYPRROBBRRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N8/c1-6-25(39-12-8-11-38(7-2)13-14-39)21-9-10-27(33-17-21)36-30-34-18-24(32)28(37-30)22-15-23(31)29-26(16-22)40(19(3)4)20(5)35-29/h9-10,15-19,25H,6-8,11-14H2,1-5H3,(H,33,34,36,37).

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

N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 548.69 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146603876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).