5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine

C24H27F2N7 — CID 145006738

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 145006738) has the molecular formula C24H27F2N7 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 145006738
• Molecular Formula: C24H27F2N7
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.23
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCCC5)cn4)ncc3F)cc(F)c2NC1C
• InChI: InChI=1S/C24H27F2N7/c1-14(2)33-15(3)29-23-18(25)10-16(11-20(23)33)22-19(26)13-28-24(31-22)30-21-7-6-17(12-27-21)32-8-4-5-9-32/h6-7,10-15,29H,4-5,8-9H2,1-3H3,(H,27,28,30,31)
• InChIKey: DXGQOHRYMBWABF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 69.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 145006738) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCCC5)cn4)ncc3F)cc(F)c2NC1C.

What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The InChIKey is DXGQOHRYMBWABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7/c1-14(2)33-15(3)29-23-18(25)10-16(11-20(23)33)22-19(26)13-28-24(31-22)30-21-7-6-17(12-27-21)32-8-4-5-9-32/h6-7,10-15,29H,4-5,8-9H2,1-3H3,(H,27,28,30,31).

What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine?

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 451.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 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-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 145006738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).