CID 68747695

C17H15BrN4NaO2 — CID 68747695

IUPAC—
SMILESCc1ccc(Br)cc1Nc1nccc(-c2cc(C(=O)O)cn2C)n1.[Na]
InChIInChI=1S/C17H15BrN4O2.Na/c1-10-3-4-12(18)8-14(10)21-17-19-6-5-13(20-17)15-7-11(16(23)24)9-22(15)2;/h3-9H,1-2H3,(H,23,24)(H,19,20,21);
InChIKeyCRZBTGFUQIVIJJ-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.61
Rot. Bonds4

About CID 68747695

CID 68747695 (PubChem CID 68747695) has the molecular formula C17H15BrN4NaO2 and a molecular weight of 410.23 g/mol.

Molecular Properties

Compound NameCID 68747695
PubChem CID68747695
Molecular FormulaC17H15BrN4NaO2
Molecular Weight410.23 g/mol
Exact Mass409.03
IUPAC Name—
SMILESCc1ccc(Br)cc1Nc1nccc(-c2cc(C(=O)O)cn2C)n1.[Na]
InChIInChI=1S/C17H15BrN4O2.Na/c1-10-3-4-12(18)8-14(10)21-17-19-6-5-13(20-17)15-7-11(16(23)24)9-22(15)2;/h3-9H,1-2H3,(H,23,24)(H,19,20,21);
InChIKeyCRZBTGFUQIVIJJ-UHFFFAOYSA-N
XLogP3.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071
5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87561197
4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
CID 69020290
N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917928
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid;ethyl 3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 157413653
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688

Frequently Asked Questions

What is the IUPAC name of CID 68747695?
The IUPAC name of CID 68747695 (CID 68747695) is not available.
What is the SMILES notation for CID 68747695?
The canonical SMILES for CID 68747695 is Cc1ccc(Br)cc1Nc1nccc(-c2cc(C(=O)O)cn2C)n1.[Na].
What is the InChIKey of CID 68747695?
The InChIKey is CRZBTGFUQIVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2.Na/c1-10-3-4-12(18)8-14(10)21-17-19-6-5-13(20-17)15-7-11(16(23)24)9-22(15)2;/h3-9H,1-2H3,(H,23,24)(H,19,20,21);.
What are the key properties of CID 68747695?
CID 68747695 has a molecular weight of 410.23 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68747695 is sourced from PubChem (CID 68747695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).