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

C42H49N13O3 — CID 176671331

IUPAC2-[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
SMILESCN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)N(C)C)c4)nc3n2)CC1.CN1CCC(Nc2nc(N)c3ccc(-c4ccccc4C(=O)O)nc3n2)CC1
InChIInChI=1S/C22H27N7O.C20H22N6O2/c1-28(2)21(30)15-6-4-5-14(13-15)18-8-7-17-19(23)26-22(27-20(17)25-18)24-16-9-11-29(3)12-10-16;1-26-10-8-12(9-11-26)22-20-24-17(21)15-6-7-16(23-18(15)25-20)13-4-2-3-5-14(13)19(27)28/h4-8,13,16H,9-12H2,1-3H3,(H3,23,24,25,26,27);2-7,12H,8-11H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyXOJQOUOEFAIDTF-UHFFFAOYSA-N
MW783.94 g/mol
LogP4.96
Rot. Bonds8

About 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

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 (PubChem CID 176671331) has the molecular formula C42H49N13O3 and a molecular weight of 783.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176671331
Molecular FormulaC42H49N13O3
Molecular Weight783.94 g/mol
Exact Mass783.41
IUPAC Name2-[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
SMILESCN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)N(C)C)c4)nc3n2)CC1.CN1CCC(Nc2nc(N)c3ccc(-c4ccccc4C(=O)O)nc3n2)CC1
InChIInChI=1S/C22H27N7O.C20H22N6O2/c1-28(2)21(30)15-6-4-5-14(13-15)18-8-7-17-19(23)26-22(27-20(17)25-18)24-16-9-11-29(3)12-10-16;1-26-10-8-12(9-11-26)22-20-24-17(21)15-6-7-16(23-18(15)25-20)13-4-2-3-5-14(13)19(27)28/h4-8,13,16H,9-12H2,1-3H3,(H3,23,24,25,26,27);2-7,12H,8-11H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyXOJQOUOEFAIDTF-UHFFFAOYSA-N
XLogP4.96
TPSA217.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.94
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 176671150
7-(2-methoxyphenyl)-2-N-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670682
2-N-(1-methylpiperidin-4-yl)-7-pyrimidin-5-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671518
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
S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine
CID 176670683
3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)-N,N-dimethylbenzamide
CID 68913326
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-[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
2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-5-oxo-4-phenylindeno[1,2-d]pyrimidine-8-carboxamide
CID 46889205
3-[(4-aminocyclohexyl)amino]-N,N-dimethylbenzamide
CID 79731247
N,N-dimethyl-3-[2-[(4-methylpiperazin-1-yl)amino]quinazolin-6-yl]benzamide
CID 140543104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(Nc2nc(N)c3ccc(-c4cccc(C(=O)N(C)C)c4)nc3n2)CC1.CN1CCC(Nc2nc(N)c3ccc(-c4ccccc4C(=O)O)nc3n2)CC1.
What is the InChIKey of 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?
The InChIKey is XOJQOUOEFAIDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O.C20H22N6O2/c1-28(2)21(30)15-6-4-5-14(13-15)18-8-7-17-19(23)26-22(27-20(17)25-18)24-16-9-11-29(3)12-10-16;1-26-10-8-12(9-11-26)22-20-24-17(21)15-6-7-16(23-18(15)25-20)13-4-2-3-5-14(13)19(27)28/h4-8,13,16H,9-12H2,1-3H3,(H3,23,24,25,26,27);2-7,12H,8-11H2,1H3,(H,27,28)(H3,21,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 783.94 g/mol, XLogP of 4.96, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176671331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).