ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one

C26H35F3N6O — CID 164919099

About ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one

ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164919099) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164919099
• Molecular Formula: C26H35F3N6O
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.28
• IUPAC Name: ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC.Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(=O)[nH]c2n1
• InChI: InChI=1S/C24H29F3N6O.C2H6/c1-14(2)32-8-10-33(11-9-32)20-12-18-21(29-16(4)30-22(18)31-23(20)34)28-13-17-6-5-7-19(15(17)3)24(25,26)27;1-2/h5-7,12,14H,8-11,13H2,1-4H3,(H2,28,29,30,31,34);1-2H3
• InChIKey: JZDGAOGNBXGXNK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one (CID 164919099) is ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one is CC.Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(=O)[nH]c2n1.

What is the InChIKey of ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JZDGAOGNBXGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O.C2H6/c1-14(2)32-8-10-33(11-9-32)20-12-18-21(29-16(4)30-22(18)31-23(20)34)28-13-17-6-5-7-19(15(17)3)24(25,26)27;1-2/h5-7,12,14H,8-11,13H2,1-4H3,(H2,28,29,30,31,34);1-2H3.

What are the key properties of ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one?

ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 504.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164919099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).