N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H21FN4O3S — CID 118868987

IUPACN-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(F)c1
InChIInChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)13-7-12(8-13)10-28(25,26)17-4-3-14(27-2)9-16(17)20/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,21,22,23)
InChIKeyWCQVVINBTJFFGB-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.79
Rot. Bonds6

About N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868987) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868987
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(F)c1
InChIInChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)13-7-12(8-13)10-28(25,26)17-4-3-14(27-2)9-16(17)20/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,21,22,23)
InChIKeyWCQVVINBTJFFGB-UHFFFAOYSA-N
XLogP2.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
CID 67995988
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537028
US10966980, Example 166
CID 118868761
US10966980, Example 196
CID 118868780
US10966980, Example 212
CID 118868813
US10966980, Example 165
CID 118868820
US10966980, Example 194
CID 118868838
US10966980, Example 204
CID 118868856
US10966980, Example 178
CID 118868860
US10966980, Example 241
CID 118868882

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868987) is N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(F)c1.
What is the InChIKey of N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WCQVVINBTJFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)13-7-12(8-13)10-28(25,26)17-4-3-14(27-2)9-16(17)20/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluoro-4-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).