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

C19H22N4O2S — CID 118868770

IUPACN-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H22N4O2S/c1-23(19-17-7-8-20-18(17)21-13-22-19)16-9-15(10-16)12-26(24,25)11-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3,(H,20,21,22)
InChIKeyCRRFNRQNSZLBHV-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.79
Rot. Bonds6

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

N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868770) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868770
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H22N4O2S/c1-23(19-17-7-8-20-18(17)21-13-22-19)16-9-15(10-16)12-26(24,25)11-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3,(H,20,21,22)
InChIKeyCRRFNRQNSZLBHV-UHFFFAOYSA-N
XLogP2.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868770) is N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CRRFNRQNSZLBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-23(19-17-7-8-20-18(17)21-13-22-19)16-9-15(10-16)12-26(24,25)11-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3,(H,20,21,22).
What are the key properties of N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 370.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).