6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C23H22F6N4O2 — CID 138751123

IUPAC6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CC(O)(C(F)(F)F)C3)c(=O)cc2n1
InChIInChI=1S/C23H22F6N4O2/c1-11-15(5-4-6-17(11)22(24,25)26)12(2)30-20-16-10-33(14-8-21(35,9-14)23(27,28)29)19(34)7-18(16)31-13(3)32-20/h4-7,10,12,14,35H,8-9H2,1-3H3,(H,30,31,32)/t12-,14?,21?/m1/s1
InChIKeyZRSJETLDEMJPSO-AVHPMIGVSA-N
MW500.44 g/mol
LogP5.23
Rot. Bonds4

About 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751123) has the molecular formula C23H22F6N4O2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751123
Molecular FormulaC23H22F6N4O2
Molecular Weight500.44 g/mol
Exact Mass500.16
IUPAC Name6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CC(O)(C(F)(F)F)C3)c(=O)cc2n1
InChIInChI=1S/C23H22F6N4O2/c1-11-15(5-4-6-17(11)22(24,25)26)12(2)30-20-16-10-33(14-8-21(35,9-14)23(27,28)29)19(34)7-18(16)31-13(3)32-20/h4-7,10,12,14,35H,8-9H2,1-3H3,(H,30,31,32)/t12-,14?,21?/m1/s1
InChIKeyZRSJETLDEMJPSO-AVHPMIGVSA-N
XLogP5.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138751123) is 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CC(O)(C(F)(F)F)C3)c(=O)cc2n1.
What is the InChIKey of 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ZRSJETLDEMJPSO-AVHPMIGVSA-N. The full InChI is InChI=1S/C23H22F6N4O2/c1-11-15(5-4-6-17(11)22(24,25)26)12(2)30-20-16-10-33(14-8-21(35,9-14)23(27,28)29)19(34)7-18(16)31-13(3)32-20/h4-7,10,12,14,35H,8-9H2,1-3H3,(H,30,31,32)/t12-,14?,21?/m1/s1.
What are the key properties of 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 500.44 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).