6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

C29H30F3N5O2 — CID 162645609

IUPAC6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(C(F)(F)F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H30F3N5O2/c1-17-7-18(2)9-19(8-17)24-13-34-27-26(25(24)15-36(3)14-21-5-4-6-33-21)28(39)37(16-35-27)22-10-20(29(30,31)32)11-23(38)12-22/h7-13,16,21,33,38H,4-6,14-15H2,1-3H3/t21-/m0/s1
InChIKeyOYLVFNMPNZJXSO-NRFANRHFSA-N
MW537.59 g/mol
LogP4.97
Rot. Bonds6

About 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 162645609) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID162645609
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(C(F)(F)F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H30F3N5O2/c1-17-7-18(2)9-19(8-17)24-13-34-27-26(25(24)15-36(3)14-21-5-4-6-33-21)28(39)37(16-35-27)22-10-20(29(30,31)32)11-23(38)12-22/h7-13,16,21,33,38H,4-6,14-15H2,1-3H3/t21-/m0/s1
InChIKeyOYLVFNMPNZJXSO-NRFANRHFSA-N
XLogP4.97
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
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N-methyl-N-(pyridin-4-ylmethyl)-1-pyrrolidin-2-ylmethanamine;hydrochloride
CID 71642062
3-methyl-7-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 106613747
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-1-piperidin-2-ylmethanamine
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N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 162645609) is 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(C(F)(F)F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OYLVFNMPNZJXSO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-17-7-18(2)9-19(8-17)24-13-34-27-26(25(24)15-36(3)14-21-5-4-6-33-21)28(39)37(16-35-27)22-10-20(29(30,31)32)11-23(38)12-22/h7-13,16,21,33,38H,4-6,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 537.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).