N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide

C27H25ClN6O4 — CID 89465024

IUPACN-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2cnc(Nc3ccc(OCc4cccnc4)c(Cl)c3)nc2cc1OCCNC(C)=O
InChIInChI=1S/C27H25ClN6O4/c1-3-26(36)33-23-11-19-15-31-27(34-22(19)13-25(23)37-10-9-30-17(2)35)32-20-6-7-24(21(28)12-20)38-16-18-5-4-8-29-14-18/h3-8,11-15H,1,9-10,16H2,2H3,(H,30,35)(H,33,36)(H,31,32,34)
InChIKeySCTKUFXJZCZMEW-UHFFFAOYSA-N
MW532.99 g/mol
LogP4.64
Rot. Bonds11

About N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide

N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 89465024) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
PubChem CID89465024
Molecular FormulaC27H25ClN6O4
Molecular Weight532.99 g/mol
Exact Mass532.16
IUPAC NameN-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2cnc(Nc3ccc(OCc4cccnc4)c(Cl)c3)nc2cc1OCCNC(C)=O
InChIInChI=1S/C27H25ClN6O4/c1-3-26(36)33-23-11-19-15-31-27(34-22(19)13-25(23)37-10-9-30-17(2)35)32-20-6-7-24(21(28)12-20)38-16-18-5-4-8-29-14-18/h3-8,11-15H,1,9-10,16H2,2H3,(H,30,35)(H,33,36)(H,31,32,34)
InChIKeySCTKUFXJZCZMEW-UHFFFAOYSA-N
XLogP4.64
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 154800116
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile
CID 39823160
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
CID 67333922
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 175207261
N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
CID 55767821
N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]-7-fluoroquinoxaline-5-carboxamide
CID 112845425
3-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 121427496
N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163546052
(2R)-N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]piperidine-2-carboxamide
CID 119846962
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide (CID 89465024) is N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2cnc(Nc3ccc(OCc4cccnc4)c(Cl)c3)nc2cc1OCCNC(C)=O.
What is the InChIKey of N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is SCTKUFXJZCZMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c1-3-26(36)33-23-11-19-15-31-27(34-22(19)13-25(23)37-10-9-30-17(2)35)32-20-6-7-24(21(28)12-20)38-16-18-5-4-8-29-14-18/h3-8,11-15H,1,9-10,16H2,2H3,(H,30,35)(H,33,36)(H,31,32,34).
What are the key properties of N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 532.99 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 89465024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).