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

C57H53ClN22 — CID 158966958

IUPACN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine
SMILESC/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.Clc1ccccc1Nc1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C21H15ClN6.C16H16N6.2C10H11N5/c22-15-9-3-6-12-18(15)24-21-23-16-10-4-1-7-13(16)19(26-21)25-20-14-8-2-5-11-17(14)27-28-20;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/h1-12H,(H3,23,24,25,26,27,28);2-10H,17H2,1H3,(H2,18,19,20,21,22);2*2-6H,11H2,1H3,(H,12,13,14,15)
InChIKeyJNICRDQTZLVDQT-UHFFFAOYSA-N
MW1081.66 g/mol
LogP10.82
Rot. Bonds9

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

N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine (PubChem CID 158966958) has the molecular formula C57H53ClN22 and a molecular weight of 1081.66 g/mol. Its IUPAC name is N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound NameN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine
PubChem CID158966958
Molecular FormulaC57H53ClN22
Molecular Weight1081.66 g/mol
Exact Mass1080.45
IUPAC NameN-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine
SMILESC/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.Clc1ccccc1Nc1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C21H15ClN6.C16H16N6.2C10H11N5/c22-15-9-3-6-12-18(15)24-21-23-16-10-4-1-7-13(16)19(26-21)25-20-14-8-2-5-11-17(14)27-28-20;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/h1-12H,(H3,23,24,25,26,27,28);2-10H,17H2,1H3,(H2,18,19,20,21,22);2*2-6H,11H2,1H3,(H,12,13,14,15)
InChIKeyJNICRDQTZLVDQT-UHFFFAOYSA-N
XLogP10.82
TPSA319.12 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.66
LogP ≤ 510.82
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'}

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Related Compounds

4-N-(2-chlorophenyl)-1H-pyrazolo[4,5-c]quinoline-3,4-diamine
CID 137644313
2-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 168274275
5-bromo-2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)pyrimidine-2,4-diamine
CID 59757813
(e)-3-{2-[6,7-Dihydroquinolin-8(5h)-ylidene]hydrazinyl}-6-chloro-5h-[1,2,4]triazino[5,6-b]indole
CID 171383719
2-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)quinazolin-4-amine
CID 10157176
[2-(2-Chloro-phenyl)-pyrido[2,3-d]pyrimidin-4-yl]-(5-fluoro-1H-indazol-3-yl)-amine
CID 21939157
2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 21939204
2-(2-chloro-3-pyridinyl)-N-(5,7-difluoro-1H-indazol-3-yl)quinazolin-4-amine
CID 21939256
[2-(2-Chloro-phenyl)-pyrido[2,3-d]pyrimidin-4-yl]-(7-fluoro-1H-indazol-3-yl)-amine
CID 21939265
8-chloro-2-(difluoro(5-fluoropyridin-2-yl)methyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 56848689
8-chloro-2-(difluoro(5-fluoropyrimidin-2-yl)methyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 56848759
2-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 59085501

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine?
The IUPAC name of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine (CID 158966958) is N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine is C/C(=N\c1nc(Nc2ccccc2)nc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.C/C(=N\c1ncnc2ccccc12)NN.Clc1ccccc1Nc1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.
What is the InChIKey of N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine?
The InChIKey is JNICRDQTZLVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6.C16H16N6.2C10H11N5/c22-15-9-3-6-12-18(15)24-21-23-16-10-4-1-7-13(16)19(26-21)25-20-14-8-2-5-11-17(14)27-28-20;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/h1-12H,(H3,23,24,25,26,27,28);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);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine?
N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide;bis(N-amino-N'-quinazolin-4-ylethanimidamide);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine has a molecular weight of 1081.66 g/mol, XLogP of 10.82, 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);2-N-(2-chlorophenyl)-4-N-(1H-indazol-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 158966958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).