N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C34H29ClF3N9O3 — CID 135132412

IUPACN-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(N)ccc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1-c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C34H29ClF3N9O3/c1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)41-18-42-32)30-23(16-39)26(40)8-9-27(30)44-33(49)24-17-43-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19/h3-9,14-18,39H,1,10-13,40H2,2H3,(H,44,49)/b39-16+
InChIKeyIMYVQUVTIIJXMT-RBWYEQHESA-N
MW704.11 g/mol
LogP5.83
Rot. Bonds8

About N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135132412) has the molecular formula C34H29ClF3N9O3 and a molecular weight of 704.11 g/mol. Its IUPAC name is N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135132412
Molecular FormulaC34H29ClF3N9O3
Molecular Weight704.11 g/mol
Exact Mass703.20
IUPAC NameN-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(N)ccc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1-c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C34H29ClF3N9O3/c1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)41-18-42-32)30-23(16-39)26(40)8-9-27(30)44-33(49)24-17-43-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19/h3-9,14-18,39H,1,10-13,40H2,2H3,(H,44,49)/b39-16+
InChIKeyIMYVQUVTIIJXMT-RBWYEQHESA-N
XLogP5.83
TPSA155.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.11
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168278134
8-[3-(3-Chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408381
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 135132238
7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine
CID 135132239
1-[4-[7-(3-Amino-2-methanimidoyl-6-methylphenyl)-6-chloro-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 135132302
(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
CID 146544260
N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146544261
N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146544263
N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146544264
N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146544270
1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146544271
1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146544272

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135132412) is N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is [H]/N=C/c1c(N)ccc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1-c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl.
What is the InChIKey of N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IMYVQUVTIIJXMT-RBWYEQHESA-N. The full InChI is InChI=1S/C34H29ClF3N9O3/c1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)41-18-42-32)30-23(16-39)26(40)8-9-27(30)44-33(49)24-17-43-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19/h3-9,14-18,39H,1,10-13,40H2,2H3,(H,44,49)/b39-16+.
What are the key properties of N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 704.11 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-methanimidoylphenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135132412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).