1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C21H21ClFN5OS — CID 172620898

IUPAC1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cl.CSNc1cccc(-c2cn(C)c3ncnc(N)c23)c1F
InChIInChI=1S/C14H14FN5S.C7H7ClO/c1-20-6-9(11-13(16)17-7-18-14(11)20)8-4-3-5-10(12(8)15)19-21-2;1-9-7-5-3-2-4-6(7)8/h3-7,19H,1-2H3,(H2,16,17,18);2-5H,1H3
InChIKeySUKIQAULFOYTHY-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.40
Rot. Bonds4

About 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172620898) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID172620898
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cl.CSNc1cccc(-c2cn(C)c3ncnc(N)c23)c1F
InChIInChI=1S/C14H14FN5S.C7H7ClO/c1-20-6-9(11-13(16)17-7-18-14(11)20)8-4-3-5-10(12(8)15)19-21-2;1-9-7-5-3-2-4-6(7)8/h3-7,19H,1-2H3,(H2,16,17,18);2-5H,1H3
InChIKeySUKIQAULFOYTHY-UHFFFAOYSA-N
XLogP5.40
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620870
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
CID 170394818
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
CID 138743502
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845
N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-methoxybenzenesulfonamide
CID 138707677
5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 149136187
7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816536
5-(2-chlorophenyl)-7-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 19256952
1-chloro-2-methoxybenzene
CID 13011
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597385

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 172620898) is 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccccc1Cl.CSNc1cccc(-c2cn(C)c3ncnc(N)c23)c1F.
What is the InChIKey of 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SUKIQAULFOYTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S.C7H7ClO/c1-20-6-9(11-13(16)17-7-18-14(11)20)8-4-3-5-10(12(8)15)19-21-2;1-9-7-5-3-2-4-6(7)8/h3-7,19H,1-2H3,(H2,16,17,18);2-5H,1H3.
What are the key properties of 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 445.95 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172620898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).