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

C30H36F2N8O — CID 146603828

About N-[5-[(4-ethylpiperazin-1-yl)-(oxetan-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)-(oxetan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146603828) has the molecular formula C30H36F2N8O and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)-(oxetan-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)-(oxetan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146603828
• Molecular Formula: C30H36F2N8O
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)-(oxetan-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)C2COC2)CC1
• InChI: InChI=1S/C30H36F2N8O/c1-5-38-8-10-39(11-9-38)29(22-16-41-17-22)20-6-7-26(33-14-20)36-30-34-15-24(32)27(37-30)21-12-23(31)28-25(13-21)40(18(2)3)19(4)35-28/h6-7,12-15,18,22,29H,5,8-11,16-17H2,1-4H3,(H,33,34,36,37)
• InChIKey: PTIIJFFAQXUYGZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.12
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)-(oxetan-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)-(oxetan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146603828) is N-[5-[(4-ethylpiperazin-1-yl)-(oxetan-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)-(oxetan-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)-(oxetan-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)C2COC2)CC1.

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

The InChIKey is PTIIJFFAQXUYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O/c1-5-38-8-10-39(11-9-38)29(22-16-41-17-22)20-6-7-26(33-14-20)36-30-34-15-24(32)27(37-30)21-12-23(31)28-25(13-21)40(18(2)3)19(4)35-28/h6-7,12-15,18,22,29H,5,8-11,16-17H2,1-4H3,(H,33,34,36,37).

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)-(oxetan-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)-(oxetan-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 562.67 g/mol, XLogP of 5.12, 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)-(oxetan-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 146603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).