6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one

C28H30F3N5O3 — CID 165386671

About 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 165386671) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 165386671
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#C[C@@H](Nc1nc(C)nc2c1cc(C1(OC)CCN(C(C)=O)CC1)c(=O)n2C)c1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C28H30F3N5O3/c1-7-23(19-9-8-10-21(16(19)2)28(29,30)31)34-24-20-15-22(26(38)35(5)25(20)33-17(3)32-24)27(39-6)11-13-36(14-12-27)18(4)37/h1,8-10,15,23H,11-14H2,2-6H3,(H,32,33,34)/t23-/m1/s1
• InChIKey: PAZRTNGAMGEDGE-HSZRJFAPSA-N
• XLogP: 4.23
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 165386671) is 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one is C#C[C@@H](Nc1nc(C)nc2c1cc(C1(OC)CCN(C(C)=O)CC1)c(=O)n2C)c1cccc(C(F)(F)F)c1C.

What is the InChIKey of 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PAZRTNGAMGEDGE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-7-23(19-9-8-10-21(16(19)2)28(29,30)31)34-24-20-15-22(26(38)35(5)25(20)33-17(3)32-24)27(39-6)11-13-36(14-12-27)18(4)37/h1,8-10,15,23H,11-14H2,2-6H3,(H,32,33,34)/t23-/m1/s1.

What are the key properties of 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 541.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 165386671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).