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

C18H19FN4O2S — CID 118868838

IUPACN-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C18H19FN4O2S/c1-23(18-16-5-6-20-17(16)21-11-22-18)14-7-12(8-14)10-26(24,25)15-4-2-3-13(19)9-15/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,20,21,22)
InChIKeyACXRPKBVTFNUBE-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.79
Rot. Bonds5

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

N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868838) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868838
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC NameN-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C18H19FN4O2S/c1-23(18-16-5-6-20-17(16)21-11-22-18)14-7-12(8-14)10-26(24,25)15-4-2-3-13(19)9-15/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,20,21,22)
InChIKeyACXRPKBVTFNUBE-UHFFFAOYSA-N
XLogP2.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868838) is N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ACXRPKBVTFNUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-23(18-16-5-6-20-17(16)21-11-22-18)14-7-12(8-14)10-26(24,25)15-4-2-3-13(19)9-15/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,20,21,22).
What are the key properties of N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 374.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).