3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide

C32H24ClN5O2 — CID 134265375

IUPAC3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3Cl)cc3cncnc23)c1
InChIInChI=1S/C32H24ClN5O2/c1-2-30(39)37-25-5-3-4-21(13-25)27-14-23(12-24-17-34-18-36-31(24)27)26-9-8-22(15-28(26)33)32(40)38-29-16-20(10-11-35-29)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,37,39)(H,35,38,40)
InChIKeyOUBVLJFEZMYBFM-UHFFFAOYSA-N
MW546.03 g/mol
LogP7.27
Rot. Bonds7

About 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide

3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide (PubChem CID 134265375) has the molecular formula C32H24ClN5O2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide
PubChem CID134265375
Molecular FormulaC32H24ClN5O2
Molecular Weight546.03 g/mol
Exact Mass545.16
IUPAC Name3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3Cl)cc3cncnc23)c1
InChIInChI=1S/C32H24ClN5O2/c1-2-30(39)37-25-5-3-4-21(13-25)27-14-23(12-24-17-34-18-36-31(24)27)26-9-8-22(15-28(26)33)32(40)38-29-16-20(10-11-35-29)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,37,39)(H,35,38,40)
InChIKeyOUBVLJFEZMYBFM-UHFFFAOYSA-N
XLogP7.27
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 57.27
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-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?
The IUPAC name of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide (CID 134265375) is 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide.
What is the SMILES notation for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?
The canonical SMILES for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3Cl)cc3cncnc23)c1.
What is the InChIKey of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?
The InChIKey is OUBVLJFEZMYBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN5O2/c1-2-30(39)37-25-5-3-4-21(13-25)27-14-23(12-24-17-34-18-36-31(24)27)26-9-8-22(15-28(26)33)32(40)38-29-16-20(10-11-35-29)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,37,39)(H,35,38,40).
What are the key properties of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?
3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide has a molecular weight of 546.03 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 134265375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).