6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid

C31H25N5O2S — CID 87070412

IUPAC6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
SMILESCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc5cc(C(=O)O)ccc5c4)n3)sc2c1
InChIInChI=1S/C31H25N5O2S/c1-2-19-8-13-26-27(15-19)39-31(34-26)36-28-18-25(14-20-6-4-3-5-7-20)33-30(35-28)32-24-12-11-21-16-23(29(37)38)10-9-22(21)17-24/h3-13,15-18H,2,14H2,1H3,(H,37,38)(H2,32,33,34,35,36)
InChIKeyPMVLQBVNFRIWFN-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.58
Rot. Bonds8

About 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid

6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 87070412) has the molecular formula C31H25N5O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
PubChem CID87070412
Molecular FormulaC31H25N5O2S
Molecular Weight531.64 g/mol
Exact Mass531.17
IUPAC Name6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
SMILESCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc5cc(C(=O)O)ccc5c4)n3)sc2c1
InChIInChI=1S/C31H25N5O2S/c1-2-19-8-13-26-27(15-19)39-31(34-26)36-28-18-25(14-20-6-4-3-5-7-20)33-30(35-28)32-24-12-11-21-16-23(29(37)38)10-9-22(21)17-24/h3-13,15-18H,2,14H2,1H3,(H,37,38)(H2,32,33,34,35,36)
InChIKeyPMVLQBVNFRIWFN-UHFFFAOYSA-N
XLogP7.58
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid (CID 87070412) is 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc5cc(C(=O)O)ccc5c4)n3)sc2c1.
What is the InChIKey of 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid?
The InChIKey is PMVLQBVNFRIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2S/c1-2-19-8-13-26-27(15-19)39-31(34-26)36-28-18-25(14-20-6-4-3-5-7-20)33-30(35-28)32-24-12-11-21-16-23(29(37)38)10-9-22(21)17-24/h3-13,15-18H,2,14H2,1H3,(H,37,38)(H2,32,33,34,35,36).
What are the key properties of 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid?
6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 87070412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).