4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide

C28H23N5O2 — CID 170546869

IUPAC4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)C1NC=CCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2)cc2cncnc12
InChIInChI=1S/C28H23N5O2/c1-2-24(34)27-22(6-5-13-31-27)23-15-20(14-21-16-29-17-32-26(21)23)18-8-10-19(11-9-18)28(35)33-25-7-3-4-12-30-25/h2-5,7-17,22,27,31H,1,6H2,(H,30,33,35)
InChIKeyCUVVQGBPCCIDMM-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.66
Rot. Bonds6

About 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide

4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide (PubChem CID 170546869) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
PubChem CID170546869
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)C1NC=CCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2)cc2cncnc12
InChIInChI=1S/C28H23N5O2/c1-2-24(34)27-22(6-5-13-31-27)23-15-20(14-21-16-29-17-32-26(21)23)18-8-10-19(11-9-18)28(35)33-25-7-3-4-12-30-25/h2-5,7-17,22,27,31H,1,6H2,(H,30,33,35)
InChIKeyCUVVQGBPCCIDMM-UHFFFAOYSA-N
XLogP4.66
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate
CID 134265460
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 134265032
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 134265178
4-[8-(1-formylpiperidin-3-yl)quinazolin-5-yl]-N-pyridin-2-ylbenzamide
CID 166829125
3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide
CID 134265192
2,3-diphenyl-N-pyridin-2-ylquinoxaline-6-carboxamide
CID 1034248
pyrazine;N-pyridin-2-ylbenzamide
CID 158820949
4-[(2E)-penta-2,4-dien-2-yl]-N-pyridin-2-ylbenzamide
CID 146637347
1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212
1-methyl-N-pyridin-2-ylindazole-6-carboxamide
CID 110475569
6-phenyl-8-pyrrolidin-3-ylquinazoline
CID 134265240
4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 165179286

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide (CID 170546869) is 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)C1NC=CCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2)cc2cncnc12.
What is the InChIKey of 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is CUVVQGBPCCIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-2-24(34)27-22(6-5-13-31-27)23-15-20(14-21-16-29-17-32-26(21)23)18-8-10-19(11-9-18)28(35)33-25-7-3-4-12-30-25/h2-5,7-17,22,27,31H,1,6H2,(H,30,33,35).
What are the key properties of 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 461.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 170546869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).