6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

C27H28FN5O2 — CID 140762436

IUPAC6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(F)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C27H28FN5O2/c1-17-9-18(11-19(28)10-17)23-13-30-26-25(24(23)15-32(2)14-20-5-4-8-29-20)27(35)33(16-31-26)21-6-3-7-22(34)12-21/h3,6-7,9-13,16,20,29,34H,4-5,8,14-15H2,1-2H3/t20-/m0/s1
InChIKeyITVHXJQTEADJDB-FQEVSTJZSA-N
MW473.55 g/mol
LogP3.78
Rot. Bonds6

About 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 140762436) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID140762436
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(F)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C27H28FN5O2/c1-17-9-18(11-19(28)10-17)23-13-30-26-25(24(23)15-32(2)14-20-5-4-8-29-20)27(35)33(16-31-26)21-6-3-7-22(34)12-21/h3,6-7,9-13,16,20,29,34H,4-5,8,14-15H2,1-2H3/t20-/m0/s1
InChIKeyITVHXJQTEADJDB-FQEVSTJZSA-N
XLogP3.78
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-chloro-5-methylphenyl)-3-(3-fluoro-5-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 124168080
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
5-[[2-Aminoethyl(methyl)amino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 124167759
6-(3-chloro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 124167875
5-[[2-Aminoethyl(ethyl)amino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 124168074
6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 124168075
6-(3,5-Dimethylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl(piperidin-2-ylmethyl)amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 124168105
6-(3,5-dimethylphenyl)-3-(3-fluoro-5-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762295
6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762327
6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2R)-piperidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762341
6-(3,5-dimethylphenyl)-3-(3-hydroxy-5-methylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762343
6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762358

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 140762436) is 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(F)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ITVHXJQTEADJDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-9-18(11-19(28)10-17)23-13-30-26-25(24(23)15-32(2)14-20-5-4-8-29-20)27(35)33(16-31-26)21-6-3-7-22(34)12-21/h3,6-7,9-13,16,20,29,34H,4-5,8,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 473.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140762436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).