tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine

C58H57N21 — CID 91349801

IUPACtris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine
SMILESC/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.CN(c1ccccc1)c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.c1ccccc1
InChIInChI=1S/C22H18N6.3C10H11N5.C6H6/c1-28(15-9-3-2-4-10-15)22-23-18-13-7-5-11-16(18)20(25-22)24-21-17-12-6-8-14-19(17)26-27-21;3*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10;1-2-4-6-5-3-1/h2-14H,1H3,(H2,23,24,25,26,27);3*2-6H,11H2,1H3,(H,12,13,14,15);1-6H
InChIKeyYSXOSYFAXJTEOX-UHFFFAOYSA-N
MW1048.24 g/mol
LogP10.13
Rot. Bonds7

About tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine

tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine (PubChem CID 91349801) has the molecular formula C58H57N21 and a molecular weight of 1048.24 g/mol. Its IUPAC name is tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Nametris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine
PubChem CID91349801
Molecular FormulaC58H57N21
Molecular Weight1048.24 g/mol
Exact Mass1047.51
IUPAC Nametris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine
SMILESC/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.CN(c1ccccc1)c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.c1ccccc1
InChIInChI=1S/C22H18N6.3C10H11N5.C6H6/c1-28(15-9-3-2-4-10-15)22-23-18-13-7-5-11-16(18)20(25-22)24-21-17-12-6-8-14-19(17)26-27-21;3*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10;1-2-4-6-5-3-1/h2-14H,1H3,(H2,23,24,25,26,27);3*2-6H,11H2,1H3,(H,12,13,14,15);1-6H
InChIKeyYSXOSYFAXJTEOX-UHFFFAOYSA-N
XLogP10.13
TPSA298.30 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.24
LogP ≤ 510.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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 tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 6419766
N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
CID 135397887
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
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
6-phenyl-7-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 11526695
3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 15979148
9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 16091080
(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
1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134474026

Frequently Asked Questions

What is the IUPAC name of tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine?
The IUPAC name of tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine (CID 91349801) is tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine is C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.CN(c1ccccc1)c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.c1ccccc1.
What is the InChIKey of tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine?
The InChIKey is YSXOSYFAXJTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6.3C10H11N5.C6H6/c1-28(15-9-3-2-4-10-15)22-23-18-13-7-5-11-16(18)20(25-22)24-21-17-12-6-8-14-19(17)26-27-21;3*1-7(15-11)14-10-8-4-2-3-5-9(8)12-6-13-10;1-2-4-6-5-3-1/h2-14H,1H3,(H2,23,24,25,26,27);3*2-6H,11H2,1H3,(H,12,13,14,15);1-6H.
What are the key properties of tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine?
tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine has a molecular weight of 1048.24 g/mol, XLogP of 10.13, 7 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-amino-N'-quinazolin-4-ylethanimidamide);benzene;4-N-(1H-indazol-3-yl)-2-N-methyl-2-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 91349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).