5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C27H31F2N7 — CID 154967836

About 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 154967836) has the molecular formula C27H31F2N7 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 154967836
• Molecular Formula: C27H31F2N7
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.26
• IUPAC Name: 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C)CC5)c(F)c4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H31F2N7/c1-17(2)36-18(3)31-24-8-6-19(13-25(24)36)26-23(29)15-30-27(33-26)32-21-7-5-20(22(28)14-21)16-35-11-9-34(4)10-12-35/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,30,32,33)
• InChIKey: RCIBMAYKGMVLQF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 154967836) is 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C)CC5)c(F)c4)ncc3F)cc2n1C(C)C.

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

The InChIKey is RCIBMAYKGMVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7/c1-17(2)36-18(3)31-24-8-6-19(13-25(24)36)26-23(29)15-30-27(33-26)32-21-7-5-20(22(28)14-21)16-35-11-9-34(4)10-12-35/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,30,32,33).

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

5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 154967836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).