N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C11H14N4O2S — CID 110874971

IUPACN-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1ccc2c(NC3CCS(=O)(=O)C3)ncnc21
InChIInChI=1S/C11H14N4O2S/c1-15-4-2-9-10(12-7-13-11(9)15)14-8-3-5-18(16,17)6-8/h2,4,7-8H,3,5-6H2,1H3,(H,12,13,14)
InChIKeyWBZHGFCYYPAJCE-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.57
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110874971) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110874971
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1ccc2c(NC3CCS(=O)(=O)C3)ncnc21
InChIInChI=1S/C11H14N4O2S/c1-15-4-2-9-10(12-7-13-11(9)15)14-8-3-5-18(16,17)6-8/h2,4,7-8H,3,5-6H2,1H3,(H,12,13,14)
InChIKeyWBZHGFCYYPAJCE-UHFFFAOYSA-N
XLogP0.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclobutyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172901042
N-(1,1-dioxothiolan-3-yl)quinazolin-4-amine
CID 20999363
N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874987
N-(1,1-dioxothiolan-3-yl)-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431982
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
CID 64588325
6-cyclobutyl-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine
CID 171323974
N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine
CID 154740242
4-N-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80772276
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 94434572
3-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 61373712
N-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazol-2-amine
CID 16780957

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 110874971) is N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1ccc2c(NC3CCS(=O)(=O)C3)ncnc21.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WBZHGFCYYPAJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-15-4-2-9-10(12-7-13-11(9)15)14-8-3-5-18(16,17)6-8/h2,4,7-8H,3,5-6H2,1H3,(H,12,13,14).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 266.33 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110874971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).