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

C26H29F2N7 — CID 145006854

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 145006854) has the molecular formula C26H29F2N7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 145006854
• Molecular Formula: C26H29F2N7
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.25
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCCCC5)cn4)ncc3F)cc2n1C(C)C
• 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)
• InChIKey: NZBKJMKLLLMEBG-UHFFFAOYSA-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	477.56
LogP ≤ 5	5.79
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-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 145006854) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCCCC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is NZBKJMKLLLMEBG-UHFFFAOYSA-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).

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 477.56 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 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 145006854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).