N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C58H56FN11O4 — CID 175304739

IUPACN-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(O[C@H]5CCN(C(C)=O)C5)cc4)nc23)c1
InChIInChI=1S/C29H29FN6O.C29H27N5O3/c1-2-27(37)32-24-7-3-5-21(19-24)26-8-4-6-22-20-31-29(34-28(22)26)33-23-9-11-25(12-10-23)36-17-15-35(14-13-30)16-18-36;1-3-27(36)31-23-8-4-6-20(16-23)26-9-5-7-21-17-30-29(33-28(21)26)32-22-10-12-24(13-11-22)37-25-14-15-34(18-25)19(2)35/h2-12,19-20H,1,13-18H2,(H,32,37)(H,31,33,34);3-13,16-17,25H,1,14-15,18H2,2H3,(H,31,36)(H,30,32,33)/t;25-/m.0/s1
InChIKeyZVBAQAWWOSVDBM-DOUTWHCZSA-N
MW990.16 g/mol
LogP10.42
Rot. Bonds15

About N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175304739) has the molecular formula C58H56FN11O4 and a molecular weight of 990.16 g/mol. Its IUPAC name is N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID175304739
Molecular FormulaC58H56FN11O4
Molecular Weight990.16 g/mol
Exact Mass989.45
IUPAC NameN-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(O[C@H]5CCN(C(C)=O)C5)cc4)nc23)c1
InChIInChI=1S/C29H29FN6O.C29H27N5O3/c1-2-27(37)32-24-7-3-5-21(19-24)26-8-4-6-22-20-31-29(34-28(22)26)33-23-9-11-25(12-10-23)36-17-15-35(14-13-30)16-18-36;1-3-27(36)31-23-8-4-6-20(16-23)26-9-5-7-21-17-30-29(33-28(21)26)32-22-10-12-24(13-11-22)37-25-14-15-34(18-25)19(2)35/h2-12,19-20H,1,13-18H2,(H,32,37)(H,31,33,34);3-13,16-17,25H,1,14-15,18H2,2H3,(H,31,36)(H,30,32,33)/t;25-/m.0/s1
InChIKeyZVBAQAWWOSVDBM-DOUTWHCZSA-N
XLogP10.42
TPSA169.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.16
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 126600126
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[2-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyanilino]quinazolin-8-yl]phenyl]acetamide
CID 134492426
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane
CID 160763357
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
CID 154060314
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 175304739) is N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(O[C@H]5CCN(C(C)=O)C5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ZVBAQAWWOSVDBM-DOUTWHCZSA-N. The full InChI is InChI=1S/C29H29FN6O.C29H27N5O3/c1-2-27(37)32-24-7-3-5-21(19-24)26-8-4-6-22-20-31-29(34-28(22)26)33-23-9-11-25(12-10-23)36-17-15-35(14-13-30)16-18-36;1-3-27(36)31-23-8-4-6-20(16-23)26-9-5-7-21-17-30-29(33-28(21)26)32-22-10-12-24(13-11-22)37-25-14-15-34(18-25)19(2)35/h2-12,19-20H,1,13-18H2,(H,32,37)(H,31,33,34);3-13,16-17,25H,1,14-15,18H2,2H3,(H,31,36)(H,30,32,33)/t;25-/m.0/s1.
What are the key properties of N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 990.16 g/mol, XLogP of 10.42, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).