4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one

C26H27F2N5O — CID 165398625

About 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 165398625) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 165398625
• Molecular Formula: C26H27F2N5O
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.22
• IUPAC Name: 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one
• SMILES: C#CC(Nc1nc(C)nc2cc(=O)n(C3CC4(C3)CN(C)C4)cc12)c1cccc(C(F)F)c1C
• InChI: InChI=1S/C26H27F2N5O/c1-5-21(18-7-6-8-19(15(18)2)24(27)28)31-25-20-12-33(17-10-26(11-17)13-32(4)14-26)23(34)9-22(20)29-16(3)30-25/h1,6-9,12,17,21,24H,10-11,13-14H2,2-4H3,(H,29,30,31)
• InChIKey: TUMNEMUMKVNTFT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one (CID 165398625) is 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one is C#CC(Nc1nc(C)nc2cc(=O)n(C3CC4(C3)CN(C)C4)cc12)c1cccc(C(F)F)c1C.

What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is TUMNEMUMKVNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-5-21(18-7-6-8-19(15(18)2)24(27)28)31-25-20-12-33(17-10-26(11-17)13-32(4)14-26)23(34)9-22(20)29-16(3)30-25/h1,6-9,12,17,21,24H,10-11,13-14H2,2-4H3,(H,29,30,31).

What are the key properties of 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one?

4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 463.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 165398625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).