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

C20H24N4O3S — CID 118868890

IUPACN-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C20H24N4O3S/c1-24(20-18-6-7-21-19(18)22-13-23-20)16-8-15(9-16)12-28(25,26)17-5-3-4-14(10-17)11-27-2/h3-7,10,13,15-16H,8-9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyKFFMTKTXYCWBCR-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.79
Rot. Bonds7

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

N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868890) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868890
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C20H24N4O3S/c1-24(20-18-6-7-21-19(18)22-13-23-20)16-8-15(9-16)12-28(25,26)17-5-3-4-14(10-17)11-27-2/h3-7,10,13,15-16H,8-9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyKFFMTKTXYCWBCR-UHFFFAOYSA-N
XLogP2.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[[3-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868890) is N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COCc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KFFMTKTXYCWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-24(20-18-6-7-21-19(18)22-13-23-20)16-8-15(9-16)12-28(25,26)17-5-3-4-14(10-17)11-27-2/h3-7,10,13,15-16H,8-9,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 400.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(methoxymethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).