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

C29H36F2N8 — CID 118859655

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

N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859655) has the molecular formula C29H36F2N8 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 118859655
• Molecular Formula: C29H36F2N8
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1[C@H](C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C[C@@H]1C
• InChI: InChI=1S/C29H36F2N8/c1-7-38-18(4)14-37(15-19(38)5)16-21-8-9-26(32-12-21)35-29-33-13-24(31)27(36-29)22-10-23(30)28-25(11-22)39(17(2)3)20(6)34-28/h8-13,17-19H,7,14-16H2,1-6H3,(H,32,33,35,36)/t18-,19+
• InChIKey: FVLCVHNSDFAYKL-KDURUIRLSA-N
• XLogP: 5.71
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859655) is N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1[C@H](C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C[C@@H]1C.

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

The InChIKey is FVLCVHNSDFAYKL-KDURUIRLSA-N. The full InChI is InChI=1S/C29H36F2N8/c1-7-38-18(4)14-37(15-19(38)5)16-21-8-9-26(32-12-21)35-29-33-13-24(31)27(36-29)22-10-23(30)28-25(11-22)39(17(2)3)20(6)34-28/h8-13,17-19H,7,14-16H2,1-6H3,(H,32,33,35,36)/t18-,19+.

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

N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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 534.66 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-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 118859655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).