N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C29H29N5O — CID 152847029

IUPACN-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(C[C@H]5CCN(C)C5)cc4)nc23)c1
InChIInChI=1S/C29H29N5O/c1-3-27(35)31-25-8-4-6-22(17-25)26-9-5-7-23-18-30-29(33-28(23)26)32-24-12-10-20(11-13-24)16-21-14-15-34(2)19-21/h3-13,17-18,21H,1,14-16,19H2,2H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
InChIKeyTUIQOCFDAAEHLY-OAQYLSRUSA-N
MW463.59 g/mol
LogP5.66
Rot. Bonds7

About N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 152847029) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID152847029
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC NameN-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(C[C@H]5CCN(C)C5)cc4)nc23)c1
InChIInChI=1S/C29H29N5O/c1-3-27(35)31-25-8-4-6-22(17-25)26-9-5-7-23-18-30-29(33-28(23)26)32-24-12-10-20(11-13-24)16-21-14-15-34(2)19-21/h3-13,17-18,21H,1,14-16,19H2,2H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
InChIKeyTUIQOCFDAAEHLY-OAQYLSRUSA-N
XLogP5.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
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-[(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
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474420
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyanilino]quinazolin-8-yl]phenyl]acetamide
CID 134492426
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337
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
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 152847029) is N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(C[C@H]5CCN(C)C5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is TUIQOCFDAAEHLY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29N5O/c1-3-27(35)31-25-8-4-6-22(17-25)26-9-5-7-23-18-30-29(33-28(23)26)32-24-12-10-20(11-13-24)16-21-14-15-34(2)19-21/h3-13,17-18,21H,1,14-16,19H2,2H3,(H,31,35)(H,30,32,33)/t21-/m1/s1.
What are the key properties of N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 463.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 152847029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).