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

C36H35ClF3N9O2 — CID 135132302

IUPAC1-[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
SMILES[H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C36H35ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29(42)27(32)19-41)18-30(26)45-35(46-34)43-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)20-44-49/h4-10,17-20,41H,1,11-16,42H2,2-3H3,(H,43,45,46)/b41-19+
InChIKeyFQJSEIXEWAGPKT-CCZPUOSUSA-N
MW718.18 g/mol
LogP6.68
Rot. Bonds10

About 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

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 (PubChem CID 135132302) has the molecular formula C36H35ClF3N9O2 and a molecular weight of 718.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID135132302
Molecular FormulaC36H35ClF3N9O2
Molecular Weight718.18 g/mol
Exact Mass717.26
IUPAC Name1-[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
SMILES[H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C36H35ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29(42)27(32)19-41)18-30(26)45-35(46-34)43-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)20-44-49/h4-10,17-20,41H,1,11-16,42H2,2-3H3,(H,43,45,46)/b41-19+
InChIKeyFQJSEIXEWAGPKT-CCZPUOSUSA-N
XLogP6.68
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.18
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCN(C(=O)C=C)CC3)c2cc1Cl.
What is the InChIKey of 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?
The InChIKey is FQJSEIXEWAGPKT-CCZPUOSUSA-N. The full InChI is InChI=1S/C36H35ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29(42)27(32)19-41)18-30(26)45-35(46-34)43-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)20-44-49/h4-10,17-20,41H,1,11-16,42H2,2-3H3,(H,43,45,46)/b41-19+.
What are the key properties of 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?
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 has a molecular weight of 718.18 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135132302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).