N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide

C16H25N5O3S — CID 118869013

IUPACN-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCOCCN(C)S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H25N5O3S/c1-20(6-7-24-3)25(22,23)10-12-8-13(9-12)21(2)16-14-4-5-17-15(14)18-11-19-16/h4-5,11-13H,6-10H2,1-3H3,(H,17,18,19)
InChIKeyDIXZFCLORQSGQJ-UHFFFAOYSA-N
MW367.48 g/mol
LogP1.08
Rot. Bonds8

About N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide

N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (PubChem CID 118869013) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
PubChem CID118869013
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC NameN-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCOCCN(C)S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H25N5O3S/c1-20(6-7-24-3)25(22,23)10-12-8-13(9-12)21(2)16-14-4-5-17-15(14)18-11-19-16/h4-5,11-13H,6-10H2,1-3H3,(H,17,18,19)
InChIKeyDIXZFCLORQSGQJ-UHFFFAOYSA-N
XLogP1.08
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (CID 118869013) is N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is COCCN(C)S(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The InChIKey is DIXZFCLORQSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-20(6-7-24-3)25(22,23)10-12-8-13(9-12)21(2)16-14-4-5-17-15(14)18-11-19-16/h4-5,11-13H,6-10H2,1-3H3,(H,17,18,19).
What are the key properties of N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide has a molecular weight of 367.48 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is sourced from PubChem (CID 118869013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).