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

C29H30N6O3 — CID 118162858

IUPACN-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOC[C@H]5CN)cc4OC)nc23)c1
InChIInChI=1S/C29H30N6O3/c1-3-27(36)32-21-8-4-6-19(14-21)24-9-5-7-20-17-31-29(34-28(20)24)33-25-11-10-22(15-26(25)37-2)35-12-13-38-18-23(35)16-30/h3-11,14-15,17,23H,1,12-13,16,18,30H2,2H3,(H,32,36)(H,31,33,34)/t23-/m1/s1
InChIKeyUDFMRWFGRBGPCL-HSZRJFAPSA-N
MW510.60 g/mol
LogP4.34
Rot. Bonds8

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

N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 118162858) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID118162858
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC NameN-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOC[C@H]5CN)cc4OC)nc23)c1
InChIInChI=1S/C29H30N6O3/c1-3-27(36)32-21-8-4-6-19(14-21)24-9-5-7-20-17-31-29(34-28(20)24)33-25-11-10-22(15-26(25)37-2)35-12-13-38-18-23(35)16-30/h3-11,14-15,17,23H,1,12-13,16,18,30H2,2H3,(H,32,36)(H,31,33,34)/t23-/m1/s1
InChIKeyUDFMRWFGRBGPCL-HSZRJFAPSA-N
XLogP4.34
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118163037
N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175011403
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010452
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-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175012118
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 118162858) is N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOC[C@H]5CN)cc4OC)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is UDFMRWFGRBGPCL-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-3-27(36)32-21-8-4-6-19(14-21)24-9-5-7-20-17-31-29(34-28(20)24)33-25-11-10-22(15-26(25)37-2)35-12-13-38-18-23(35)16-30/h3-11,14-15,17,23H,1,12-13,16,18,30H2,2H3,(H,32,36)(H,31,33,34)/t23-/m1/s1.
What are the key properties of N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(3R)-3-(aminomethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118162858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).