[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C27H31FN8O — CID 118859871

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118859871) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 118859871
• Molecular Formula: C27H31FN8O
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• SMILES: Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CC[C@@H](N(C)C)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H31FN8O/c1-16(2)36-17(3)31-22-8-6-18(12-23(22)36)25-21(28)14-30-27(33-25)32-24-9-7-19(13-29-24)26(37)35-11-10-20(15-35)34(4)5/h6-9,12-14,16,20H,10-11,15H2,1-5H3,(H,29,30,32,33)/t20-/m1/s1
• InChIKey: YVFXJBRNXXHFPG-HXUWFJFHSA-N
• XLogP: 4.44
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118859871) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CC[C@@H](N(C)C)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is YVFXJBRNXXHFPG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-16(2)36-17(3)31-22-8-6-18(12-23(22)36)25-21(28)14-30-27(33-25)32-24-9-7-19(13-29-24)26(37)35-11-10-20(15-35)34(4)5/h6-9,12-14,16,20H,10-11,15H2,1-5H3,(H,29,30,32,33)/t20-/m1/s1.

What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 502.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118859871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).