N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate

C59H57N13O4 — CID 118162820

IUPACN-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C#N)c(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1C(=O)OC
InChIInChI=1S/C30H30N6O3.C29H27N7O/c1-4-26(37)33-25-10-6-8-23(27(25)29(38)39-3)24-9-5-7-20-19-31-30(34-28(20)24)32-21-11-13-22(14-12-21)36-17-15-35(2)16-18-36;1-3-27(37)32-23-8-7-20(18-30)26(17-23)25-6-4-5-21-19-31-29(34-28(21)25)33-22-9-11-24(12-10-22)36-15-13-35(2)14-16-36/h4-14,19H,1,15-18H2,2-3H3,(H,33,37)(H,31,32,34);3-12,17,19H,1,13-16H2,2H3,(H,32,37)(H,31,33,34)
InChIKeyROUAROMTNRELBR-UHFFFAOYSA-N
MW1012.19 g/mol
LogP9.49
Rot. Bonds13

About N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate

N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate (PubChem CID 118162820) has the molecular formula C59H57N13O4 and a molecular weight of 1012.19 g/mol. Its IUPAC name is N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound NameN-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate
PubChem CID118162820
Molecular FormulaC59H57N13O4
Molecular Weight1012.19 g/mol
Exact Mass1011.47
IUPAC NameN-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C#N)c(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1C(=O)OC
InChIInChI=1S/C30H30N6O3.C29H27N7O/c1-4-26(37)33-25-10-6-8-23(27(25)29(38)39-3)24-9-5-7-20-19-31-30(34-28(20)24)32-21-11-13-22(14-12-21)36-17-15-35(2)16-18-36;1-3-27(37)32-23-8-7-20(18-30)26(17-23)25-6-4-5-21-19-31-29(34-28(21)25)33-22-9-11-24(12-10-22)36-15-13-35(2)14-16-36/h4-14,19H,1,15-18H2,2-3H3,(H,33,37)(H,31,32,34);3-12,17,19H,1,13-16H2,2H3,(H,32,37)(H,31,33,34)
InChIKeyROUAROMTNRELBR-UHFFFAOYSA-N
XLogP9.49
TPSA196.87 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.19
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate with MolForge

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Related Compounds

Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
CID 134133221
Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159142495
3-Methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159213682
1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 161406696
Methyl 2-acetylamino-5-(6-phenyl-[2,2'-bipyrimidin]-4-yl)benzoate
CID 137333637
Methyl 7-amino-8-cyanoquinoline-6-carboxylate
CID 168330922
Methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
CID 22334043
Methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate
CID 57335969
ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 59407202
Methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate
CID 59490184
4-{3-[(5-Morpholin-4-yl-pyridine-3-carbonyl)-amino]-benzylamino}-quinazoline-8-carboxylic acid methyl ester
CID 66763860

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate?
The IUPAC name of N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate (CID 118162820) is N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate.
What is the SMILES notation for N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate?
The canonical SMILES for N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C#N)c(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1C(=O)OC.
What is the InChIKey of N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate?
The InChIKey is ROUAROMTNRELBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3.C29H27N7O/c1-4-26(37)33-25-10-6-8-23(27(25)29(38)39-3)24-9-5-7-20-19-31-30(34-28(20)24)32-21-11-13-22(14-12-21)36-17-15-35(2)16-18-36;1-3-27(37)32-23-8-7-20(18-30)26(17-23)25-6-4-5-21-19-31-29(34-28(21)25)33-22-9-11-24(12-10-22)36-15-13-35(2)14-16-36/h4-14,19H,1,15-18H2,2-3H3,(H,33,37)(H,31,32,34);3-12,17,19H,1,13-16H2,2H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate?
N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate has a molecular weight of 1012.19 g/mol, XLogP of 9.49, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 118162820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).