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

C31H38F2N8O — CID 146605116

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

N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146605116) has the molecular formula C31H38F2N8O and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-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-[(4-ethylpiperazin-1-yl)-(oxolan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146605116
• Molecular Formula: C31H38F2N8O
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C2CCOC2)CC1
• InChI: InChI=1S/C31H38F2N8O/c1-5-39-9-11-40(12-10-39)30(22-8-13-42-18-22)21-6-7-27(34-16-21)37-31-35-17-25(33)28(38-31)23-14-24(32)29-26(15-23)41(19(2)3)20(4)36-29/h6-7,14-17,19,22,30H,5,8-13,18H2,1-4H3,(H,34,35,37,38)
• InChIKey: YIRULUKMLGEQBN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-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-[(4-ethylpiperazin-1-yl)-(oxolan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146605116) is N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-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-[(4-ethylpiperazin-1-yl)-(oxolan-3-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-[(4-ethylpiperazin-1-yl)-(oxolan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCN(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C2CCOC2)CC1.

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

The InChIKey is YIRULUKMLGEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N8O/c1-5-39-9-11-40(12-10-39)30(22-8-13-42-18-22)21-6-7-27(34-16-21)37-31-35-17-25(33)28(38-31)23-14-24(32)29-26(15-23)41(19(2)3)20(4)36-29/h6-7,14-17,19,22,30H,5,8-13,18H2,1-4H3,(H,34,35,37,38).

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

N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-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 576.70 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)-(oxolan-3-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 146605116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).