[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

C23H25F3N8O2 — CID 118553275

About [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 118553275) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
• PubChem CID: 118553275
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
• SMILES: COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cncn5C)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N8O2/c1-32-13-27-9-19(32)22(35)34-5-3-14(10-34)31-20-16-11-33(6-4-18(16)29-12-30-20)15-7-17(23(24,25)26)21(36-2)28-8-15/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,29,30,31)/t14-/m0/s1
• InChIKey: NYTNAXZQPDVWIZ-AWEZNQCLSA-N
• XLogP: 2.52
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 118553275) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

What is the SMILES notation for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The canonical SMILES for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cncn5C)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The InChIKey is NYTNAXZQPDVWIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-32-13-27-9-19(32)22(35)34-5-3-14(10-34)31-20-16-11-33(6-4-18(16)29-12-30-20)15-7-17(23(24,25)26)21(36-2)28-8-15/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,29,30,31)/t14-/m0/s1.

What are the key properties of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 502.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 118553275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).