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

C24H29F3N6O — CID 164919100

IUPAC2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C24H29F3N6O/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/h5-7,12,14H,8-11,13H2,1-4H3,(H2,28,29,30,31,34)
InChIKeyBXMYZGNGSAHRRR-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.10
Rot. Bonds5

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

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 164919100) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 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 Name2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID164919100
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C24H29F3N6O/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/h5-7,12,14H,8-11,13H2,1-4H3,(H2,28,29,30,31,34)
InChIKeyBXMYZGNGSAHRRR-UHFFFAOYSA-N
XLogP4.10
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 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 164919100) is 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 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 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 Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(C)C)CC3)c(=O)[nH]c2n1.
What is the InChIKey of 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 BXMYZGNGSAHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/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/h5-7,12,14H,8-11,13H2,1-4H3,(H2,28,29,30,31,34).
What are the key properties of 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one?
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 474.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 164919100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).