4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide

C29H21ClN6O2 — CID 134264752

IUPAC4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)c(N)c3cncnc23)c1
InChIInChI=1S/C29H21ClN6O2/c1-2-26(37)35-19-7-5-6-17(12-19)21-14-22(27(31)23-15-32-16-34-28(21)23)20-10-9-18(13-24(20)30)29(38)36-25-8-3-4-11-33-25/h2-16H,1,31H2,(H,35,37)(H,33,36,38)
InChIKeyUCZYCFWEJZOEFO-UHFFFAOYSA-N
MW520.98 g/mol
LogP5.97
Rot. Bonds6

About 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide

4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide (PubChem CID 134264752) has the molecular formula C29H21ClN6O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
PubChem CID134264752
Molecular FormulaC29H21ClN6O2
Molecular Weight520.98 g/mol
Exact Mass520.14
IUPAC Name4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)c(N)c3cncnc23)c1
InChIInChI=1S/C29H21ClN6O2/c1-2-26(37)35-19-7-5-6-17(12-19)21-14-22(27(31)23-15-32-16-34-28(21)23)20-10-9-18(13-24(20)30)29(38)36-25-8-3-4-11-33-25/h2-16H,1,31H2,(H,35,37)(H,33,36,38)
InChIKeyUCZYCFWEJZOEFO-UHFFFAOYSA-N
XLogP5.97
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide (CID 134264752) is 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)c(N)c3cncnc23)c1.
What is the InChIKey of 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The InChIKey is UCZYCFWEJZOEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O2/c1-2-26(37)35-19-7-5-6-17(12-19)21-14-22(27(31)23-15-32-16-34-28(21)23)20-10-9-18(13-24(20)30)29(38)36-25-8-3-4-11-33-25/h2-16H,1,31H2,(H,35,37)(H,33,36,38).
What are the key properties of 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?
4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide has a molecular weight of 520.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134264752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).