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

C20H22F3N5O2S — CID 168874777

IUPACN-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N(C)S(C)(=O)=O)cnc2n1
InChIInChI=1S/C20H22F3N5O2S/c1-11-15(7-6-8-17(11)20(21,22)23)12(2)25-19-16-9-14(28(4)31(5,29)30)10-24-18(16)26-13(3)27-19/h6-10,12H,1-5H3,(H,24,25,26,27)/t12-/m1/s1
InChIKeyAWOCRGZILHBKSY-GFCCVEGCSA-N
MW453.49 g/mol
LogP4.23
Rot. Bonds5

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

N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide (PubChem CID 168874777) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide
PubChem CID168874777
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N(C)S(C)(=O)=O)cnc2n1
InChIInChI=1S/C20H22F3N5O2S/c1-11-15(7-6-8-17(11)20(21,22)23)12(2)25-19-16-9-14(28(4)31(5,29)30)10-24-18(16)26-13(3)27-19/h6-10,12H,1-5H3,(H,24,25,26,27)/t12-/m1/s1
InChIKeyAWOCRGZILHBKSY-GFCCVEGCSA-N
XLogP4.23
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10450297, Example 50
CID 57584772
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
2-N-[3-(diethylamino)propyl]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 5328118
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N~6~-Methyl-N~6~-[4-(Propan-2-Yl)phenyl]pyrido[2,3-D]pyrimidine-2,4,6-Triamine
CID 71463581
Pyrido[4,3-d]pyrimidine-4,7-diamine,n4-[[2-(trifluoromethyl)phenyl]methyl]-
CID 5328084
Pyrido[4,3-d]pyrimidine-4,7-diamine,n4-[[3-(trifluoromethyl)phenyl]methyl]-
CID 5328085

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide (CID 168874777) is N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N(C)S(C)(=O)=O)cnc2n1.
What is the InChIKey of N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide?
The InChIKey is AWOCRGZILHBKSY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-11-15(7-6-8-17(11)20(21,22)23)12(2)25-19-16-9-14(28(4)31(5,29)30)10-24-18(16)26-13(3)27-19/h6-10,12H,1-5H3,(H,24,25,26,27)/t12-/m1/s1.
What are the key properties of N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide?
N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]methanesulfonamide is sourced from PubChem (CID 168874777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).