1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone

C24H27F3N6O3S — CID 168874830

IUPAC1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C24H27F3N6O3S/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)37(35,36)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1
InChIKeyQIQAHANGHUIBHK-OAHLLOKOSA-N
MW536.58 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone

1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 168874830) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone
PubChem CID168874830
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C24H27F3N6O3S/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)37(35,36)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1
InChIKeyQIQAHANGHUIBHK-OAHLLOKOSA-N
XLogP3.69
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone (CID 168874830) is 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QIQAHANGHUIBHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)37(35,36)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1.
What are the key properties of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone?
1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 536.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 168874830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).