3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one

C29H30F3N5O2 — CID 11410086

About 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one

3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one (PubChem CID 11410086) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
• PubChem CID: 11410086
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
• SMILES: CC(=O)C(C)(C)c1ccc(N(C)c2nc(OCC(C)C)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C29H30F3N5O2/c1-17(2)16-39-27-35-25-21(13-14-23(34-25)24-22(29(30,31)32)8-7-15-33-24)26(36-27)37(6)20-11-9-19(10-12-20)28(4,5)18(3)38/h7-15,17H,16H2,1-6H3
• InChIKey: HQLVMRXOJQVYRQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 81.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?

The IUPAC name of 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one (CID 11410086) is 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one.

What is the SMILES notation for 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?

The canonical SMILES for 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one is CC(=O)C(C)(C)c1ccc(N(C)c2nc(OCC(C)C)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1.

What is the InChIKey of 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?

The InChIKey is HQLVMRXOJQVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-17(2)16-39-27-35-25-21(13-14-23(34-25)24-22(29(30,31)32)8-7-15-33-24)26(36-27)37(6)20-11-9-19(10-12-20)28(4,5)18(3)38/h7-15,17H,16H2,1-6H3.

What are the key properties of 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?

3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one has a molecular weight of 537.59 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one is sourced from PubChem (CID 11410086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).