6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

C33H23N5O6 — CID 58716209

IUPAC6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccc4cc(C(=O)O)ccc4c3)nc(Nc3ccc4cc(C(=O)O)ccc4c3)n2)c1
InChIInChI=1S/C33H23N5O6/c39-30(40)22-2-1-3-25(16-22)34-28-17-29(35-26-10-8-18-12-23(31(41)42)6-4-20(18)14-26)38-33(37-28)36-27-11-9-19-13-24(32(43)44)7-5-21(19)15-27/h1-17H,(H,39,40)(H,41,42)(H,43,44)(H3,34,35,36,37,38)
InChIKeyRBDNQSPAHZSMAD-UHFFFAOYSA-N
MW585.58 g/mol
LogP7.11
Rot. Bonds9

About 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 58716209) has the molecular formula C33H23N5O6 and a molecular weight of 585.58 g/mol. Its IUPAC name is 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
PubChem CID58716209
Molecular FormulaC33H23N5O6
Molecular Weight585.58 g/mol
Exact Mass585.16
IUPAC Name6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccc4cc(C(=O)O)ccc4c3)nc(Nc3ccc4cc(C(=O)O)ccc4c3)n2)c1
InChIInChI=1S/C33H23N5O6/c39-30(40)22-2-1-3-25(16-22)34-28-17-29(35-26-10-8-18-12-23(31(41)42)6-4-20(18)14-26)38-33(37-28)36-27-11-9-19-13-24(32(43)44)7-5-21(19)15-27/h1-17H,(H,39,40)(H,41,42)(H,43,44)(H3,34,35,36,37,38)
InChIKeyRBDNQSPAHZSMAD-UHFFFAOYSA-N
XLogP7.11
TPSA173.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136716664
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (CID 58716209) is 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is O=C(O)c1cccc(Nc2cc(Nc3ccc4cc(C(=O)O)ccc4c3)nc(Nc3ccc4cc(C(=O)O)ccc4c3)n2)c1.
What is the InChIKey of 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The InChIKey is RBDNQSPAHZSMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O6/c39-30(40)22-2-1-3-25(16-22)34-28-17-29(35-26-10-8-18-12-23(31(41)42)6-4-20(18)14-26)38-33(37-28)36-27-11-9-19-13-24(32(43)44)7-5-21(19)15-27/h1-17H,(H,39,40)(H,41,42)(H,43,44)(H3,34,35,36,37,38).
What are the key properties of 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 585.58 g/mol, XLogP of 7.11, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 58716209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).