4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one

C21H22F4N6O — CID 164918097

IUPAC4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)c(=O)[nH]c2n1
InChIInChI=1S/C21H22F4N6O/c1-11(13-4-3-5-15(17(13)22)21(23,24)25)27-18-14-10-16(31-8-6-26-7-9-31)20(32)30-19(14)29-12(2)28-18/h3-5,10-11,26H,6-9H2,1-2H3,(H2,27,28,29,30,32)/t11-/m1/s1
InChIKeyDIZWJANQILNNFT-LLVKDONJSA-N
MW450.44 g/mol
LogP3.37
Rot. Bonds4

About 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164918097) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID164918097
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)c(=O)[nH]c2n1
InChIInChI=1S/C21H22F4N6O/c1-11(13-4-3-5-15(17(13)22)21(23,24)25)27-18-14-10-16(31-8-6-26-7-9-31)20(32)30-19(14)29-12(2)28-18/h3-5,10-11,26H,6-9H2,1-2H3,(H2,27,28,29,30,32)/t11-/m1/s1
InChIKeyDIZWJANQILNNFT-LLVKDONJSA-N
XLogP3.37
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
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
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
5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114231
6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918560
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 164555148
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine
CID 156745536
6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
CID 163257212
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one
CID 163257722

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 164918097) is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)c(=O)[nH]c2n1.
What is the InChIKey of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DIZWJANQILNNFT-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22F4N6O/c1-11(13-4-3-5-15(17(13)22)21(23,24)25)27-18-14-10-16(31-8-6-26-7-9-31)20(32)30-19(14)29-12(2)28-18/h3-5,10-11,26H,6-9H2,1-2H3,(H2,27,28,29,30,32)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 450.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164918097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).