1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane

C49H48Cl2F2N10O3 — CID 144829234

IUPAC1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.CC.[H]/N=C/C(=C\N)c1ccc(F)c(-c2cc3ncnc(N4CCN(C(=O)C=C)CC4)c3cc2Cl)c1
InChIInChI=1S/C24H22ClFN6O.C23H20ClFN4O2.C2H6/c1-2-23(33)31-5-7-32(8-6-31)24-19-10-20(25)17(11-22(19)29-14-30-24)18-9-15(3-4-21(18)26)16(12-27)13-28;1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31;1-2/h2-4,9-14,27H,1,5-8,28H2;2-6,11-13H,1,7-10H2,(H2,26,31);1-2H3/b16-13+,27-12+;;
InChIKeyKDHKNNRXDAAZSQ-MCRXIFBASA-N
MW933.89 g/mol
LogP8.53
Rot. Bonds9

About 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane

1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane (PubChem CID 144829234) has the molecular formula C49H48Cl2F2N10O3 and a molecular weight of 933.89 g/mol. Its IUPAC name is 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane.

Molecular Properties

Compound Name1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane
PubChem CID144829234
Molecular FormulaC49H48Cl2F2N10O3
Molecular Weight933.89 g/mol
Exact Mass932.33
IUPAC Name1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.CC.[H]/N=C/C(=C\N)c1ccc(F)c(-c2cc3ncnc(N4CCN(C(=O)C=C)CC4)c3cc2Cl)c1
InChIInChI=1S/C24H22ClFN6O.C23H20ClFN4O2.C2H6/c1-2-23(33)31-5-7-32(8-6-31)24-19-10-20(25)17(11-22(19)29-14-30-24)18-9-15(3-4-21(18)26)16(12-27)13-28;1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31;1-2/h2-4,9-14,27H,1,5-8,28H2;2-6,11-13H,1,7-10H2,(H2,26,31);1-2H3/b16-13+,27-12+;;
InChIKeyKDHKNNRXDAAZSQ-MCRXIFBASA-N
XLogP8.53
TPSA178.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.89
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane with MolForge

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Related Compounds

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
4-(1-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-phenyl}-2-dimethylamino-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869518
4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66762665
6-Chloro-4-[1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763782
2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
CID 127041044
N-[4-({[7-(2-chloropyridin-3-yl)-2-(dimethylamino)quinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026310
N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 53372483
US8653087, III-300
CID 68036054
US8653087, III-331
CID 68036089
US11130767, Example 4
CID 118574285

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane?
The IUPAC name of 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane (CID 144829234) is 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane.
What is the SMILES notation for 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane?
The canonical SMILES for 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane is C=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.CC.[H]/N=C/C(=C\N)c1ccc(F)c(-c2cc3ncnc(N4CCN(C(=O)C=C)CC4)c3cc2Cl)c1.
What is the InChIKey of 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane?
The InChIKey is KDHKNNRXDAAZSQ-MCRXIFBASA-N. The full InChI is InChI=1S/C24H22ClFN6O.C23H20ClFN4O2.C2H6/c1-2-23(33)31-5-7-32(8-6-31)24-19-10-20(25)17(11-22(19)29-14-30-24)18-9-15(3-4-21(18)26)16(12-27)13-28;1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31;1-2/h2-4,9-14,27H,1,5-8,28H2;2-6,11-13H,1,7-10H2,(H2,26,31);1-2H3/b16-13+,27-12+;;.
What are the key properties of 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane?
1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane has a molecular weight of 933.89 g/mol, XLogP of 8.53, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;ethane is sourced from PubChem (CID 144829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).