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

C26H29F2N7 — CID 146604087

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146604087) 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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 146604087
• 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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCCC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H29F2N7/c1-15(2)35-17(4)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)16(3)34-9-5-6-10-34/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,29,30,32,33)/t16-/m1/s1
• InChIKey: WPQJUGJYZDWNLU-MRXNPFEDSA-N
• XLogP: 5.96
• 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	5.96
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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine (CID 146604087) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCCC5)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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is WPQJUGJYZDWNLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F2N7/c1-15(2)35-17(4)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)16(3)34-9-5-6-10-34/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,29,30,32,33)/t16-/m1/s1.

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 477.56 g/mol, XLogP of 5.96, 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-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146604087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).