CID 159811212

C30H22BBrN11O2S — CID 159811212

IUPAC—
SMILESCN(C(=O)c1ccc(C#N)cn1)c1ccn2ncc(Br)c2c1.CN(C(=O)c1ccc(C#N)cn1)c1ccn2nccc2c1.[B]=NS
InChIInChI=1S/C15H10BrN5O.C15H11N5O.BHNS/c1-20(15(22)13-3-2-10(7-17)8-18-13)11-4-5-21-14(6-11)12(16)9-19-21;1-19(12-5-7-20-13(8-12)4-6-18-20)15(21)14-3-2-11(9-16)10-17-14;1-2-3/h2-6,8-9H,1H3;2-8,10H,1H3;3H
InChIKeyPDENFWDGLATYHJ-UHFFFAOYSA-N
MW691.36 g/mol
LogP4.70
Rot. Bonds4

About CID 159811212

CID 159811212 (PubChem CID 159811212) has the molecular formula C30H22BBrN11O2S and a molecular weight of 691.36 g/mol.

Molecular Properties

Compound NameCID 159811212
PubChem CID159811212
Molecular FormulaC30H22BBrN11O2S
Molecular Weight691.36 g/mol
Exact Mass690.10
IUPAC Name—
SMILESCN(C(=O)c1ccc(C#N)cn1)c1ccn2ncc(Br)c2c1.CN(C(=O)c1ccc(C#N)cn1)c1ccn2nccc2c1.[B]=NS
InChIInChI=1S/C15H10BrN5O.C15H11N5O.BHNS/c1-20(15(22)13-3-2-10(7-17)8-18-13)11-4-5-21-14(6-11)12(16)9-19-21;1-19(12-5-7-20-13(8-12)4-6-18-20)15(21)14-3-2-11(9-16)10-17-14;1-2-3/h2-6,8-9H,1H3;2-8,10H,1H3;3H
InChIKeyPDENFWDGLATYHJ-UHFFFAOYSA-N
XLogP4.70
TPSA160.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate
CID 90175920
N-(2-amino-5-chlorophenyl)-5-cyano-N-methylpyridine-2-carboxamide
CID 107465551
5-cyano-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-2-carboxamide
CID 63718606
6-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 103874290
5-cyano-N-methyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 63724260
N-(4-cyanophenyl)-N-methylpyrazine-2-carboxamide
CID 113242357
5-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 55230950
5-cyano-N-methyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 63770699
3-(5-amino-6-chloro-3-pyridinyl)-N-(5-cyano-2-pyridinyl)-N-methylpyrazolo[1,5-a]pyridine-5-carboxamide
CID 90157076
2-[(5-cyanopyridine-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423977
ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate
CID 55231343

Frequently Asked Questions

What is the IUPAC name of CID 159811212?
The IUPAC name of CID 159811212 (CID 159811212) is not available.
What is the SMILES notation for CID 159811212?
The canonical SMILES for CID 159811212 is CN(C(=O)c1ccc(C#N)cn1)c1ccn2ncc(Br)c2c1.CN(C(=O)c1ccc(C#N)cn1)c1ccn2nccc2c1.[B]=NS.
What is the InChIKey of CID 159811212?
The InChIKey is PDENFWDGLATYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O.C15H11N5O.BHNS/c1-20(15(22)13-3-2-10(7-17)8-18-13)11-4-5-21-14(6-11)12(16)9-19-21;1-19(12-5-7-20-13(8-12)4-6-18-20)15(21)14-3-2-11(9-16)10-17-14;1-2-3/h2-6,8-9H,1H3;2-8,10H,1H3;3H.
What are the key properties of CID 159811212?
CID 159811212 has a molecular weight of 691.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159811212 is sourced from PubChem (CID 159811212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).