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

C17H19N5O2S — CID 134537161

IUPACN-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H19N5O2S/c1-21(17-15-7-9-18-16(15)19-12-20-17)13-8-10-22(11-13)25(23,24)14-5-3-2-4-6-14/h2-7,9,12-13H,8,10-11H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyHVAKTXFDECKBOC-CYBMUJFWSA-N
MW357.44 g/mol
LogP1.86
Rot. Bonds4

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

N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537161) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537161
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H19N5O2S/c1-21(17-15-7-9-18-16(15)19-12-20-17)13-8-10-22(11-13)25(23,24)14-5-3-2-4-6-14/h2-7,9,12-13H,8,10-11H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyHVAKTXFDECKBOC-CYBMUJFWSA-N
XLogP1.86
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537161) is N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HVAKTXFDECKBOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-21(17-15-7-9-18-16(15)19-12-20-17)13-8-10-22(11-13)25(23,24)14-5-3-2-4-6-14/h2-7,9,12-13H,8,10-11H2,1H3,(H,18,19,20)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 357.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).