N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine

C57H54N22 — CID 161246523

IUPACN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine
SMILESC/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.c1ccc(Nc2nc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C21H16N6.C16H16N6.2C10H11N5/c1-2-8-14(9-3-1)22-21-23-17-12-6-4-10-15(17)19(25-21)24-20-16-11-5-7-13-18(16)26-27-20;1-11(22-17)18-15-13-9-5-6-10-14(13)20-16(21-15)19-12-7-3-2-4-8-12;2*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10/h1-13H,(H3,22,23,24,25,26,27);2-10H,17H2,1H3,(H2,18,19,20,21,22);2*2-6H,11H2,1H3,(H,12,13,14,15)
InChIKeyVASAPZPKVMMVBR-UHFFFAOYSA-N
MW1047.21 g/mol
LogP10.17
Rot. Bonds9

About N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine

N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine (PubChem CID 161246523) has the molecular formula C57H54N22 and a molecular weight of 1047.21 g/mol. Its IUPAC name is N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound NameN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine
PubChem CID161246523
Molecular FormulaC57H54N22
Molecular Weight1047.21 g/mol
Exact Mass1046.49
IUPAC NameN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine
SMILESC/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.c1ccc(Nc2nc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C21H16N6.C16H16N6.2C10H11N5/c1-2-8-14(9-3-1)22-21-23-17-12-6-4-10-15(17)19(25-21)24-20-16-11-5-7-13-18(16)26-27-20;1-11(22-17)18-15-13-9-5-6-10-14(13)20-16(21-15)19-12-7-3-2-4-8-12;2*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10/h1-13H,(H3,22,23,24,25,26,27);2-10H,17H2,1H3,(H2,18,19,20,21,22);2*2-6H,11H2,1H3,(H,12,13,14,15)
InChIKeyVASAPZPKVMMVBR-UHFFFAOYSA-N
XLogP10.17
TPSA319.12 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.21
LogP ≤ 510.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine with MolForge

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 6419766
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
CID 138857395
N2-methyl-N4-(5-methyl-1H-pyrazol-3-yl)-N2-phenylquinazoline-2,4-diamine
CID 9858715
N-(5-methyl-1H-pyrazol-3-yl)-2-(pyridin-4-yl)quinazolin-4-amine
CID 9901007
2-N-[(4-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 9924438
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinazoline-2,4-diamine
CID 9945436
N4-(5-methyl-1H-pyrazol-3-yl)-N2-phenylquinazoline-2,4-diamine
CID 10267834
(5-Cyclopropyl-2H-pyrazol-3-yl)-[2-(4-methylpiperidin-1-yl)-quinazolin-4-yl]-amine
CID 21939235
N-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-YL)-1H-indazol-4-amine
CID 49784893
N-[3-(6-amino-2-methylpyrimidin-4-yl)-2-pyridinyl]-1H-indazol-4-amine
CID 59548454
US10292985, Example 1
CID 126677289

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine?
The IUPAC name of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine (CID 161246523) is N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine is C/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.c1ccc(Nc2nc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine?
The InChIKey is VASAPZPKVMMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6.C16H16N6.2C10H11N5/c1-2-8-14(9-3-1)22-21-23-17-12-6-4-10-15(17)19(25-21)24-20-16-11-5-7-13-18(16)26-27-20;1-11(22-17)18-15-13-9-5-6-10-14(13)20-16(21-15)19-12-7-3-2-4-8-12;2*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10/h1-13H,(H3,22,23,24,25,26,27);2-10H,17H2,1H3,(H2,18,19,20,21,22);2*2-6H,11H2,1H3,(H,12,13,14,15).
What are the key properties of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine?
N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine has a molecular weight of 1047.21 g/mol, XLogP of 10.17, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 161246523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).