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

C28H27N5O3 — CID 175010337

IUPACN-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H27N5O3/c1-2-25(35)31-23-7-3-5-19(15-23)24-8-4-6-20-16-30-27(33-26(20)24)32-22-11-9-21(10-12-22)28(18-34)17-29-13-14-36-28/h2-12,15-16,29,34H,1,13-14,17-18H2,(H,31,35)(H,30,32,33)/t28-/m1/s1
InChIKeyAIGPWAJFUOARPW-MUUNZHRXSA-N
MW481.56 g/mol
LogP3.97
Rot. Bonds7

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

N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175010337) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID175010337
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H27N5O3/c1-2-25(35)31-23-7-3-5-19(15-23)24-8-4-6-20-16-30-27(33-26(20)24)32-22-11-9-21(10-12-22)28(18-34)17-29-13-14-36-28/h2-12,15-16,29,34H,1,13-14,17-18H2,(H,31,35)(H,30,32,33)/t28-/m1/s1
InChIKeyAIGPWAJFUOARPW-MUUNZHRXSA-N
XLogP3.97
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 175010337) is N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is AIGPWAJFUOARPW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-25(35)31-23-7-3-5-19(15-23)24-8-4-6-20-16-30-27(33-26(20)24)32-22-11-9-21(10-12-22)28(18-34)17-29-13-14-36-28/h2-12,15-16,29,34H,1,13-14,17-18H2,(H,31,35)(H,30,32,33)/t28-/m1/s1.
What are the key properties of N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 481.56 g/mol, XLogP of 3.97, 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-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).