3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid

C20H22N6O2 — CID 176671150

IUPAC3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)O)c4)nc3n2)CC1
InChIInChI=1S/C20H22N6O2/c1-26-9-7-14(8-10-26)22-20-24-17(21)15-5-6-16(23-18(15)25-20)12-3-2-4-13(11-12)19(27)28/h2-6,11,14H,7-10H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyIDOIHXVLUGYECV-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.48
Rot. Bonds4

About 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid

3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 176671150) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID176671150
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)O)c4)nc3n2)CC1
InChIInChI=1S/C20H22N6O2/c1-26-9-7-14(8-10-26)22-20-24-17(21)15-5-6-16(23-18(15)25-20)12-3-2-4-13(11-12)19(27)28/h2-6,11,14H,7-10H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyIDOIHXVLUGYECV-UHFFFAOYSA-N
XLogP2.48
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid with MolForge

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Related Compounds

2-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid;3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide
CID 176671331
2-N-(1-methylpiperidin-4-yl)-7-pyridazin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671055
2-N-(1-methylpiperidin-4-yl)-7-pyrimidin-5-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671518
7-(2-methoxyphenyl)-2-N-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670682
S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine
CID 176670683
1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone
CID 176670973
3-[4-amino-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-cyclopropylbenzamide
CID 155631510
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
3-[4-amino-2-(2-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155631497
3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155631438
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 76539908
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250695

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 176671150) is 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is CN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)O)c4)nc3n2)CC1.
What is the InChIKey of 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is IDOIHXVLUGYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-26-9-7-14(8-10-26)22-20-24-17(21)15-5-6-16(23-18(15)25-20)12-3-2-4-13(11-12)19(27)28/h2-6,11,14H,7-10H2,1H3,(H,27,28)(H3,21,22,23,24,25).
What are the key properties of 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 378.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 176671150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).