3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide

C27H23ClN4O2 — CID 144500793

IUPAC3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide
SMILESC/C=C\C(=C/COC)c1ccc2nc(-c3cccnc3)nc(NC(=O)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H23ClN4O2/c1-3-6-18(12-14-34-2)19-10-11-24-23(16-19)26(31-25(30-24)21-8-5-13-29-17-21)32-27(33)20-7-4-9-22(28)15-20/h3-13,15-17H,14H2,1-2H3,(H,30,31,32,33)/b6-3-,18-12+
InChIKeyPTVCCRWOEHXWKR-GTNJKDTHSA-N
MW470.96 g/mol
LogP6.20
Rot. Bonds7

About 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide

3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide (PubChem CID 144500793) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide
PubChem CID144500793
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide
SMILESC/C=C\C(=C/COC)c1ccc2nc(-c3cccnc3)nc(NC(=O)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H23ClN4O2/c1-3-6-18(12-14-34-2)19-10-11-24-23(16-19)26(31-25(30-24)21-8-5-13-29-17-21)32-27(33)20-7-4-9-22(28)15-20/h3-13,15-17H,14H2,1-2H3,(H,30,31,32,33)/b6-3-,18-12+
InChIKeyPTVCCRWOEHXWKR-GTNJKDTHSA-N
XLogP6.20
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 89347895
N-[6-(4-acetylphenyl)-2-pyridin-3-ylquinazolin-4-yl]acetamide
CID 71181229
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-phenylbenzamide
CID 71181011
3-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 71499197
methyl 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]thiophene-3-carboxylate
CID 71274429
4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 71180061
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-propylbenzamide
CID 71180520
6-chloro-N-(3-methoxy-4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71274424
N-(3-chloro-4-methylphenyl)-6-(2-methoxyethoxy)-2-pyridin-3-ylquinazolin-4-amine
CID 144501300
N-(2,6-dichlorophenyl)-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71274367
4-(3-chlorophenyl)-N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)-2,5-dihydro-1,3-thiazol-2-amine
CID 123172425
acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane
CID 162215624

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide (CID 144500793) is 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide is C/C=C\C(=C/COC)c1ccc2nc(-c3cccnc3)nc(NC(=O)c3cccc(Cl)c3)c2c1.
What is the InChIKey of 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide?
The InChIKey is PTVCCRWOEHXWKR-GTNJKDTHSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-3-6-18(12-14-34-2)19-10-11-24-23(16-19)26(31-25(30-24)21-8-5-13-29-17-21)32-27(33)20-7-4-9-22(28)15-20/h3-13,15-17H,14H2,1-2H3,(H,30,31,32,33)/b6-3-,18-12+.
What are the key properties of 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide?
3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide has a molecular weight of 470.96 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide is sourced from PubChem (CID 144500793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).