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

C28H31N5O2 — CID 140762327

IUPAC6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4ccc(O)cc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H31N5O2/c1-18-11-19(2)13-20(12-18)24-14-30-27-26(25(24)16-32(3)15-21-5-4-10-29-21)28(35)33(17-31-27)22-6-8-23(34)9-7-22/h6-9,11-14,17,21,29,34H,4-5,10,15-16H2,1-3H3/t21-/m0/s1
InChIKeyAHVMRKLTAIPBML-NRFANRHFSA-N
MW469.59 g/mol
LogP3.95
Rot. Bonds6

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

6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 140762327) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID140762327
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4ccc(O)cc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H31N5O2/c1-18-11-19(2)13-20(12-18)24-14-30-27-26(25(24)16-32(3)15-21-5-4-10-29-21)28(35)33(17-31-27)22-6-8-23(34)9-7-22/h6-9,11-14,17,21,29,34H,4-5,10,15-16H2,1-3H3/t21-/m0/s1
InChIKeyAHVMRKLTAIPBML-NRFANRHFSA-N
XLogP3.95
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135489967
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
2,4-Bisanilinopyrimidine, 38
CID 44224093
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
2-Hydroxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557477
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
3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-methylbenzamide
CID 140762334

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 140762327) is 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4ccc(O)cc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is AHVMRKLTAIPBML-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18-11-19(2)13-20(12-18)24-14-30-27-26(25(24)16-32(3)15-21-5-4-10-29-21)28(35)33(17-31-27)22-6-8-23(34)9-7-22/h6-9,11-14,17,21,29,34H,4-5,10,15-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
6-(3,5-dimethylphenyl)-3-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 469.59 g/mol, XLogP of 3.95, 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-(4-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140762327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).