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

C15H22N4O2S — CID 78320046

IUPACN-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H22N4O2S/c1-3-6-22(20,21)9-11-7-12(8-11)19(2)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17,18)
InChIKeyJXXOAWDMPAWACX-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.00
Rot. Bonds6

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

N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 78320046) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID78320046
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H22N4O2S/c1-3-6-22(20,21)9-11-7-12(8-11)19(2)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17,18)
InChIKeyJXXOAWDMPAWACX-UHFFFAOYSA-N
XLogP2.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 78320046) is N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JXXOAWDMPAWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-6-22(20,21)9-11-7-12(8-11)19(2)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 322.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 78320046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).