N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide

C27H24ClN5O4 — CID 66556783

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C27H24ClN5O4/c1-2-26(34)33-23-12-20-22(13-25(23)37-19-8-10-35-15-19)30-16-31-27(20)32-17-6-7-24(21(28)11-17)36-14-18-5-3-4-9-29-18/h2-7,9,11-13,16,19H,1,8,10,14-15H2,(H,33,34)(H,30,31,32)/t19-/m0/s1
InChIKeyHEZQTKMLVXPHPR-IBGZPJMESA-N
MW517.97 g/mol
LogP5.29
Rot. Bonds9

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide (PubChem CID 66556783) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
PubChem CID66556783
Molecular FormulaC27H24ClN5O4
Molecular Weight517.97 g/mol
Exact Mass517.15
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C27H24ClN5O4/c1-2-26(34)33-23-12-20-22(13-25(23)37-19-8-10-35-15-19)30-16-31-27(20)32-17-6-7-24(21(28)11-17)36-14-18-5-3-4-9-29-18/h2-7,9,11-13,16,19H,1,8,10,14-15H2,(H,33,34)(H,30,31,32)/t19-/m0/s1
InChIKeyHEZQTKMLVXPHPR-IBGZPJMESA-N
XLogP5.29
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide (CID 66556783) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
The InChIKey is HEZQTKMLVXPHPR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-2-26(34)33-23-12-20-22(13-25(23)37-19-8-10-35-15-19)30-16-31-27(20)32-17-6-7-24(21(28)11-17)36-14-18-5-3-4-9-29-18/h2-7,9,11-13,16,19H,1,8,10,14-15H2,(H,33,34)(H,30,31,32)/t19-/m0/s1.
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide has a molecular weight of 517.97 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 66556783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).