2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C33H22N6O4 — CID 145054990

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ncc(N(c5ccccc5)c5ccccc5)cn4)ccn3)n2)c1
InChIInChI=1S/C33H22N6O4/c40-32(41)22-12-14-35-28(16-22)30-18-23(33(42)43)17-29(38-30)27-15-21(11-13-34-27)31-36-19-26(20-37-31)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-20H,(H,40,41)(H,42,43)
InChIKeyAAMWLSUAULISHL-UHFFFAOYSA-N
MW566.58 g/mol
LogP6.53
Rot. Bonds8

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145054990) has the molecular formula C33H22N6O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145054990
Molecular FormulaC33H22N6O4
Molecular Weight566.58 g/mol
Exact Mass566.17
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ncc(N(c5ccccc5)c5ccccc5)cn4)ccn3)n2)c1
InChIInChI=1S/C33H22N6O4/c40-32(41)22-12-14-35-28(16-22)30-18-23(33(42)43)17-29(38-30)27-15-21(11-13-34-27)31-36-19-26(20-37-31)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-20H,(H,40,41)(H,42,43)
InChIKeyAAMWLSUAULISHL-UHFFFAOYSA-N
XLogP6.53
TPSA142.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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CID 72441
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CID 57387776
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
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3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
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4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
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CID 49863868
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
Benzoic acid, 4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-dimethyl-
CID 283187
US10781185, Example 90
CID 50991489
2-Phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145054990) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ncc(N(c5ccccc5)c5ccccc5)cn4)ccn3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is AAMWLSUAULISHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6O4/c40-32(41)22-12-14-35-28(16-22)30-18-23(33(42)43)17-29(38-30)27-15-21(11-13-34-27)31-36-19-26(20-37-31)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-20H,(H,40,41)(H,42,43).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)pyrimidin-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).