5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one

C26H29N5O2 — CID 140762376

IUPAC5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@H](C)N)c1
InChIInChI=1S/C26H29N5O2/c1-16-8-17(2)10-19(9-16)22-12-28-25-24(23(22)14-30(4)13-18(3)27)26(33)31(15-29-25)20-6-5-7-21(32)11-20/h5-12,15,18,32H,13-14,27H2,1-4H3/t18-/m0/s1
InChIKeyNTNQSJVZAKLMEC-SFHVURJKSA-N
MW443.55 g/mol
LogP3.55
Rot. Bonds6

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

5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 140762376) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID140762376
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@H](C)N)c1
InChIInChI=1S/C26H29N5O2/c1-16-8-17(2)10-19(9-16)22-12-28-25-24(23(22)14-30(4)13-18(3)27)26(33)31(15-29-25)20-6-5-7-21(32)11-20/h5-12,15,18,32H,13-14,27H2,1-4H3/t18-/m0/s1
InChIKeyNTNQSJVZAKLMEC-SFHVURJKSA-N
XLogP3.55
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
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

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one (CID 140762376) is 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@H](C)N)c1.
What is the InChIKey of 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NTNQSJVZAKLMEC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-8-17(2)10-19(9-16)22-12-28-25-24(23(22)14-30(4)13-18(3)27)26(33)31(15-29-25)20-6-5-7-21(32)11-20/h5-12,15,18,32H,13-14,27H2,1-4H3/t18-/m0/s1.
What are the key properties of 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 443.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-aminopropyl]-methylamino]methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).