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

C28H30FN5O — CID 162652429

IUPAC6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H30FN5O/c1-18-10-19(2)12-20(11-18)24-14-31-27-26(25(24)16-33(3)15-22-7-5-9-30-22)28(35)34(17-32-27)23-8-4-6-21(29)13-23/h4,6,8,10-14,17,22,30H,5,7,9,15-16H2,1-3H3/t22-/m0/s1
InChIKeyFZYLGUDBJJYEDL-QFIPXVFZSA-N
MW471.58 g/mol
LogP4.39
Rot. Bonds6

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

6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 162652429) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-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-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID162652429
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H30FN5O/c1-18-10-19(2)12-20(11-18)24-14-31-27-26(25(24)16-33(3)15-22-7-5-9-30-22)28(35)34(17-32-27)23-8-4-6-21(29)13-23/h4,6,8,10-14,17,22,30H,5,7,9,15-16H2,1-3H3/t22-/m0/s1
InChIKeyFZYLGUDBJJYEDL-QFIPXVFZSA-N
XLogP4.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135905416
Imnopitant
CID 9808518
2-Ethyl-13-[2-(3-fluorophenyl)ethyl]-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470738
2-Ethyl-5-fluoro-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470740
CL-385004
CID 9954905
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
Pyrrolo-pyrimidone, 18
CID 135524108
Pyrrolo-pyrimidone, 9
CID 135524117
2-Benzyl-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524134
PKC-iota inhibitor 1
CID 138377600
6-amino-2-fluoro-N,N-dimethyl-3-(4-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)benzamide
CID 146536490
5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135463744

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-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-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 162652429) is 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is FZYLGUDBJJYEDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-18-10-19(2)12-20(11-18)24-14-31-27-26(25(24)16-33(3)15-22-7-5-9-30-22)28(35)34(17-32-27)23-8-4-6-21(29)13-23/h4,6,8,10-14,17,22,30H,5,7,9,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 471.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-3-(3-fluorophenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162652429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).