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

C29H20ClN5O2 — CID 134264601

IUPAC3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)c1
InChIInChI=1S/C29H20ClN5O2/c1-2-27(36)34-22-7-5-6-18(13-22)24-14-20(12-21-16-31-17-33-28(21)24)23-10-9-19(15-25(23)30)29(37)35-26-8-3-4-11-32-26/h2-17H,1H2,(H,34,36)(H,32,35,37)
InChIKeyHEQRFYRASIFFPB-UHFFFAOYSA-N
MW505.97 g/mol
LogP6.39
Rot. Bonds6

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

3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide (PubChem CID 134264601) has the molecular formula C29H20ClN5O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide
PubChem CID134264601
Molecular FormulaC29H20ClN5O2
Molecular Weight505.97 g/mol
Exact Mass505.13
IUPAC Name3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)c1
InChIInChI=1S/C29H20ClN5O2/c1-2-27(36)34-22-7-5-6-18(13-22)24-14-20(12-21-16-31-17-33-28(21)24)23-10-9-19(15-25(23)30)29(37)35-26-8-3-4-11-32-26/h2-17H,1H2,(H,34,36)(H,32,35,37)
InChIKeyHEQRFYRASIFFPB-UHFFFAOYSA-N
XLogP6.39
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide (CID 134264601) is 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)c1.
What is the InChIKey of 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is HEQRFYRASIFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O2/c1-2-27(36)34-22-7-5-6-18(13-22)24-14-20(12-21-16-31-17-33-28(21)24)23-10-9-19(15-25(23)30)29(37)35-26-8-3-4-11-32-26/h2-17H,1H2,(H,34,36)(H,32,35,37).
What are the key properties of 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 505.97 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134264601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).