N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C28H28N6O2 — CID 175012118

IUPACN-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CN)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H28N6O2/c1-2-25(35)32-23-7-3-5-19(15-23)24-8-4-6-20-16-31-27(34-26(20)24)33-22-11-9-21(10-12-22)28(17-29)18-30-13-14-36-28/h2-12,15-16,30H,1,13-14,17-18,29H2,(H,32,35)(H,31,33,34)/t28-/m0/s1
InChIKeyGTDRAMWMWLKCHR-NDEPHWFRSA-N
MW480.57 g/mol
LogP3.94
Rot. Bonds7

About N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175012118) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID175012118
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC NameN-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CN)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H28N6O2/c1-2-25(35)32-23-7-3-5-19(15-23)24-8-4-6-20-16-31-27(34-26(20)24)33-22-11-9-21(10-12-22)28(17-29)18-30-13-14-36-28/h2-12,15-16,30H,1,13-14,17-18,29H2,(H,32,35)(H,31,33,34)/t28-/m0/s1
InChIKeyGTDRAMWMWLKCHR-NDEPHWFRSA-N
XLogP3.94
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337
N-[2-[2-[4-[2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010659
N-[3-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
CID 175013130
N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010452
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010800
N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175013636
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
(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,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175012181

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 175012118) is N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CN)CNCCO5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is GTDRAMWMWLKCHR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-2-25(35)32-23-7-3-5-19(15-23)24-8-4-6-20-16-31-27(34-26(20)24)33-22-11-9-21(10-12-22)28(17-29)18-30-13-14-36-28/h2-12,15-16,30H,1,13-14,17-18,29H2,(H,32,35)(H,31,33,34)/t28-/m0/s1.
What are the key properties of N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175012118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).