6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine

C26H24ClF2N5OS — CID 169156170

IUPAC6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3nc(NC4CCCCC4)ncc3c2)c1F
InChIInChI=1S/C26H24ClF2N5OS/c1-35-25-22(12-17(27)14-30-25)36-34-21-10-8-19(28)23(24(21)29)15-7-9-20-16(11-15)13-31-26(33-20)32-18-5-3-2-4-6-18/h7-14,18,34H,2-6H2,1H3,(H,31,32,33)
InChIKeyPDORZLVFUJZCOC-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.50
Rot. Bonds7

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine (PubChem CID 169156170) has the molecular formula C26H24ClF2N5OS and a molecular weight of 528.03 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine.

Molecular Properties

Compound Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
PubChem CID169156170
Molecular FormulaC26H24ClF2N5OS
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3nc(NC4CCCCC4)ncc3c2)c1F
InChIInChI=1S/C26H24ClF2N5OS/c1-35-25-22(12-17(27)14-30-25)36-34-21-10-8-19(28)23(24(21)29)15-7-9-20-16(11-15)13-31-26(33-20)32-18-5-3-2-4-6-18/h7-14,18,34H,2-6H2,1H3,(H,31,32,33)
InChIKeyPDORZLVFUJZCOC-UHFFFAOYSA-N
XLogP7.50
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine with MolForge

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Related Compounds

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
CID 169156237
7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
CID 156833388
1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 169156239
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892
(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine
CID 142488891
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
CID 163369489
3-[[6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-3,5-difluoro-4-pyridinyl]quinazolin-2-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 175957720
6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine
CID 170575831
5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 169156234

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine?
The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine (CID 169156170) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine.
What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine?
The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine is COc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3nc(NC4CCCCC4)ncc3c2)c1F.
What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine?
The InChIKey is PDORZLVFUJZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5OS/c1-35-25-22(12-17(27)14-30-25)36-34-21-10-8-19(28)23(24(21)29)15-7-9-20-16(11-15)13-31-26(33-20)32-18-5-3-2-4-6-18/h7-14,18,34H,2-6H2,1H3,(H,31,32,33).
What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine?
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine has a molecular weight of 528.03 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine is sourced from PubChem (CID 169156170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).