N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H21FN4O3S — CID 118868860

IUPACN-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)14-7-12(8-14)10-28(25,26)17-9-13(20)3-4-16(17)27-2/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,21,22,23)
InChIKeyZCIBTYIZEOBKOI-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.79
Rot. Bonds6

About N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868860) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868860
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)14-7-12(8-14)10-28(25,26)17-9-13(20)3-4-16(17)27-2/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,21,22,23)
InChIKeyZCIBTYIZEOBKOI-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868860) is N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(F)cc1S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZCIBTYIZEOBKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-24(19-15-5-6-21-18(15)22-11-23-19)14-7-12(8-14)10-28(25,26)17-9-13(20)3-4-16(17)27-2/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-[3-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(5-fluoro-2-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-[(5-fluoro-2-methoxyphenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).