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

C28H33F2N7 — CID 146603997

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146603997) has the molecular formula C28H33F2N7 and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 146603997
• Molecular Formula: C28H33F2N7
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCCC1
• InChI: InChI=1S/C28H33F2N7/c1-5-23(36-11-7-6-8-12-36)19-9-10-25(31-15-19)34-28-32-16-22(30)26(35-28)20-13-21(29)27-24(14-20)37(17(2)3)18(4)33-27/h9-10,13-17,23H,5-8,11-12H2,1-4H3,(H,31,32,34,35)/t23-/m0/s1
• InChIKey: QBCNFMUQYMRBAP-QHCPKHFHSA-N
• XLogP: 6.74
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine (CID 146603997) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine is CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCCC1.

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

The InChIKey is QBCNFMUQYMRBAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33F2N7/c1-5-23(36-11-7-6-8-12-36)19-9-10-25(31-15-19)34-28-32-16-22(30)26(35-28)20-13-21(29)27-24(14-20)37(17(2)3)18(4)33-27/h9-10,13-17,23H,5-8,11-12H2,1-4H3,(H,31,32,34,35)/t23-/m0/s1.

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 505.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146603997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).