4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide

C25H23ClFN5O2S — CID 144501243

IUPAC4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide
SMILESCN1CCS(=O)CC1.O=Cc1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H12ClFN4O.C5H11NOS/c21-16-9-14(4-6-17(16)22)24-20-15-5-3-12(11-27)8-18(15)25-19(26-20)13-2-1-7-23-10-13;1-6-2-4-8(7)5-3-6/h1-11H,(H,24,25,26);2-5H2,1H3
InChIKeyYNHWUMBKJYJSIO-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.72
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide

4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide (PubChem CID 144501243) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide
PubChem CID144501243
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide
SMILESCN1CCS(=O)CC1.O=Cc1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H12ClFN4O.C5H11NOS/c21-16-9-14(4-6-17(16)22)24-20-15-5-3-12(11-27)8-18(15)25-19(26-20)13-2-1-7-23-10-13;1-6-2-4-8(7)5-3-6/h1-11H,(H,24,25,26);2-5H2,1H3
InChIKeyYNHWUMBKJYJSIO-UHFFFAOYSA-N
XLogP4.72
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-ylquinazoline-7-carboxamide
CID 71180244
3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]propan-1-ol
CID 71181124
4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine
CID 71180955
7-chloro-N-(3-ethynyl-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 144500888
4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 71180061
4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
CID 67298078
N-(3-chloro-4-fluorophenyl)-8-methyl-6-(morpholin-4-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180599
7-bromo-N-(4-fluoro-3-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 144501523
N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-thiophen-2-ylquinazolin-4-amine
CID 71274188
4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 89347895
7-chloro-N-(1H-indazol-5-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 10292688
7-(2,3-difluorophenyl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180451

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide (CID 144501243) is 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide is CN1CCS(=O)CC1.O=Cc1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide?
The InChIKey is YNHWUMBKJYJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O.C5H11NOS/c21-16-9-14(4-6-17(16)22)24-20-15-5-3-12(11-27)8-18(15)25-19(26-20)13-2-1-7-23-10-13;1-6-2-4-8(7)5-3-6/h1-11H,(H,24,25,26);2-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide?
4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide has a molecular weight of 512.01 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144501243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).