2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine

C40H33BrI2N12S2 — CID 159836145

IUPAC2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine
SMILESII.N#CBr.Nc1ccccc1Nc1nc(NCc2ccccc2)c2ccsc2n1.Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1
InChIInChI=1S/C20H16N6S.C19H17N5S.CBrN.I2/c21-19-23-15-8-4-5-9-16(15)26(19)20-24-17(14-10-11-27-18(14)25-20)22-12-13-6-2-1-3-7-13;20-15-8-4-5-9-16(15)22-19-23-17(14-10-11-25-18(14)24-19)21-12-13-6-2-1-3-7-13;2-1-3;1-2/h1-11H,12H2,(H2,21,23)(H,22,24,25);1-11H,12,20H2,(H2,21,22,23,24);;
InChIKeyNOCGWUKGSHDTNC-UHFFFAOYSA-N
MW1079.63 g/mol
LogP11.49
Rot. Bonds9

About 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine

2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine (PubChem CID 159836145) has the molecular formula C40H33BrI2N12S2 and a molecular weight of 1079.63 g/mol. Its IUPAC name is 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine.

Molecular Properties

Compound Name2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine
PubChem CID159836145
Molecular FormulaC40H33BrI2N12S2
Molecular Weight1079.63 g/mol
Exact Mass1077.97
IUPAC Name2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine
SMILESII.N#CBr.Nc1ccccc1Nc1nc(NCc2ccccc2)c2ccsc2n1.Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1
InChIInChI=1S/C20H16N6S.C19H17N5S.CBrN.I2/c21-19-23-15-8-4-5-9-16(15)26(19)20-24-17(14-10-11-27-18(14)25-20)22-12-13-6-2-1-3-7-13;20-15-8-4-5-9-16(15)22-19-23-17(14-10-11-25-18(14)24-19)21-12-13-6-2-1-3-7-13;2-1-3;1-2/h1-11H,12H2,(H2,21,23)(H,22,24,25);1-11H,12,20H2,(H2,21,22,23,24);;
InChIKeyNOCGWUKGSHDTNC-UHFFFAOYSA-N
XLogP11.49
TPSA181.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.63
LogP ≤ 511.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine with MolForge

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Related Compounds

N-benzyl-2-(2-methylbenzimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 118331920
4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324222
4-N-benzyl-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324221
2-(2-aminobenzimidazol-1-yl)-N-benzyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 58523926
2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine
CID 58523902
2-hydrazinyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103335344
2-hydrazinyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103332450
2-N-ethyl-4-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103324453
4-N-[(3-fluorophenyl)methyl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324466
2-N-methyl-4-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103324522
2-hydrazinyl-N-(2-iodophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103334778
4-N-(2-bromophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323599

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine?
The IUPAC name of 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine (CID 159836145) is 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine.
What is the SMILES notation for 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine?
The canonical SMILES for 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine is II.N#CBr.Nc1ccccc1Nc1nc(NCc2ccccc2)c2ccsc2n1.Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1.
What is the InChIKey of 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine?
The InChIKey is NOCGWUKGSHDTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S.C19H17N5S.CBrN.I2/c21-19-23-15-8-4-5-9-16(15)26(19)20-24-17(14-10-11-27-18(14)25-20)22-12-13-6-2-1-3-7-13;20-15-8-4-5-9-16(15)22-19-23-17(14-10-11-25-18(14)24-19)21-12-13-6-2-1-3-7-13;2-1-3;1-2/h1-11H,12H2,(H2,21,23)(H,22,24,25);1-11H,12,20H2,(H2,21,22,23,24);;.
What are the key properties of 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine?
2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine has a molecular weight of 1079.63 g/mol, XLogP of 11.49, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobenzimidazol-1-yl)-N-benzylthieno[2,3-d]pyrimidin-4-amine;2-N-(2-aminophenyl)-4-N-benzylthieno[2,3-d]pyrimidine-2,4-diamine;carbononitridic bromide;molecular iodine is sourced from PubChem (CID 159836145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).