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

C26H29F2N7 — CID 175880453

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

N-[5-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 175880453) has the molecular formula C26H29F2N7 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[5-[(4-deuteriopiperidin-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-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 175880453
• Molecular Formula: C26H29F2N7
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: N-[5-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: [2H]C1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C26H29F2N7/c1-16(2)35-17(3)31-25-20(27)11-19(12-22(25)35)24-21(28)14-30-26(33-24)32-23-8-7-18(13-29-23)15-34-9-5-4-6-10-34/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,29,30,32,33)/i4D
• InChIKey: NZBKJMKLLLMEBG-QYKNYGDISA-N
• XLogP: 5.79
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-deuteriopiperidin-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-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 175880453) is N-[5-[(4-deuteriopiperidin-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-[(4-deuteriopiperidin-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-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is [2H]C1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

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

The InChIKey is NZBKJMKLLLMEBG-QYKNYGDISA-N. The full InChI is InChI=1S/C26H29F2N7/c1-16(2)35-17(3)31-25-20(27)11-19(12-22(25)35)24-21(28)14-30-26(33-24)32-23-8-7-18(13-29-23)15-34-9-5-4-6-10-34/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,29,30,32,33)/i4D.

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

N-[5-[(4-deuteriopiperidin-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 478.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-deuteriopiperidin-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 175880453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).