N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C33H35ClFN5O5 — CID 10009266

IUPACN-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N(Cc3ccc(OC)c(OC)c3)c3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H35ClFN5O5/c1-4-32(41)38-28-18-24-27(19-30(28)45-13-5-10-39-11-14-44-15-12-39)36-21-37-33(24)40(23-7-8-26(35)25(34)17-23)20-22-6-9-29(42-2)31(16-22)43-3/h4,6-9,16-19,21H,1,5,10-15,20H2,2-3H3,(H,38,41)
InChIKeyQLEKGZUPIRLYDF-UHFFFAOYSA-N
MW636.12 g/mol
LogP6.00
Rot. Bonds13

About N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 10009266) has the molecular formula C33H35ClFN5O5 and a molecular weight of 636.12 g/mol. Its IUPAC name is N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID10009266
Molecular FormulaC33H35ClFN5O5
Molecular Weight636.12 g/mol
Exact Mass635.23
IUPAC NameN-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N(Cc3ccc(OC)c(OC)c3)c3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H35ClFN5O5/c1-4-32(41)38-28-18-24-27(19-30(28)45-13-5-10-39-11-14-44-15-12-39)36-21-37-33(24)40(23-7-8-26(35)25(34)17-23)20-22-6-9-29(42-2)31(16-22)43-3/h4,6-9,16-19,21H,1,5,10-15,20H2,2-3H3,(H,38,41)
InChIKeyQLEKGZUPIRLYDF-UHFFFAOYSA-N
XLogP6.00
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.12
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 10009266) is N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(N(Cc3ccc(OC)c(OC)c3)c3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is QLEKGZUPIRLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O5/c1-4-32(41)38-28-18-24-27(19-30(28)45-13-5-10-39-11-14-44-15-12-39)36-21-37-33(24)40(23-7-8-26(35)25(34)17-23)20-22-6-9-29(42-2)31(16-22)43-3/h4,6-9,16-19,21H,1,5,10-15,20H2,2-3H3,(H,38,41).
What are the key properties of N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 636.12 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10009266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).