4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

C33H30N6O5 — CID 22225386

IUPAC4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H30N6O5/c1-21-28-14-15-29(41)39(26-8-6-23(7-9-26)31(42)34-20-22-2-4-24(5-3-22)32(43)44)30(28)36-33(35-21)38-18-16-37(17-19-38)25-10-12-27(40)13-11-25/h2-15,40H,16-20H2,1H3,(H,34,42)(H,43,44)
InChIKeySGACKLUZLWCMNS-UHFFFAOYSA-N
MW590.64 g/mol
LogP3.75
Rot. Bonds7

About 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (PubChem CID 22225386) has the molecular formula C33H30N6O5 and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
PubChem CID22225386
Molecular FormulaC33H30N6O5
Molecular Weight590.64 g/mol
Exact Mass590.23
IUPAC Name4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H30N6O5/c1-21-28-14-15-29(41)39(26-8-6-23(7-9-26)31(42)34-20-22-2-4-24(5-3-22)32(43)44)30(28)36-33(35-21)38-18-16-37(17-19-38)25-10-12-27(40)13-11-25/h2-15,40H,16-20H2,1H3,(H,34,42)(H,43,44)
InChIKeySGACKLUZLWCMNS-UHFFFAOYSA-N
XLogP3.75
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225359
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
N-cyclopropyl-4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225281
4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225152
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225342
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225180
4-[4-methyl-7-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225137
4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225428
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
CID 22225128
N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide
CID 22225256
4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225212

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (CID 22225386) is 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The InChIKey is SGACKLUZLWCMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O5/c1-21-28-14-15-29(41)39(26-8-6-23(7-9-26)31(42)34-20-22-2-4-24(5-3-22)32(43)44)30(28)36-33(35-21)38-18-16-37(17-19-38)25-10-12-27(40)13-11-25/h2-15,40H,16-20H2,1H3,(H,34,42)(H,43,44).
What are the key properties of 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 590.64 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22225386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).