N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H17N5O2S — CID 134537167

IUPACN-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H17N5O2S/c1-16(9-4-6-17(7-9)20(2,18)19)12-10-3-5-13-11(10)14-8-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,14,15)/t9-/m1/s1
InChIKeyITVPJECOOYHMHF-SECBINFHSA-N
MW295.37 g/mol
LogP0.43
Rot. Bonds3

About N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537167) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537167
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H17N5O2S/c1-16(9-4-6-17(7-9)20(2,18)19)12-10-3-5-13-11(10)14-8-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,14,15)/t9-/m1/s1
InChIKeyITVPJECOOYHMHF-SECBINFHSA-N
XLogP0.43
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537167) is N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ITVPJECOOYHMHF-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-16(9-4-6-17(7-9)20(2,18)19)12-10-3-5-13-11(10)14-8-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,14,15)/t9-/m1/s1.
What are the key properties of N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 295.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).