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

C17H18FN5O2S — CID 134537043

IUPACN-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C17H18FN5O2S/c1-22(17-13-6-8-19-16(13)20-11-21-17)12-7-9-23(10-12)26(24,25)15-5-3-2-4-14(15)18/h2-6,8,11-12H,7,9-10H2,1H3,(H,19,20,21)/t12-/m1/s1
InChIKeyDCFAHYJPPQXXLS-GFCCVEGCSA-N
MW375.43 g/mol
LogP2.00
Rot. Bonds4

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

N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537043) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537043
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC NameN-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C17H18FN5O2S/c1-22(17-13-6-8-19-16(13)20-11-21-17)12-7-9-23(10-12)26(24,25)15-5-3-2-4-14(15)18/h2-6,8,11-12H,7,9-10H2,1H3,(H,19,20,21)/t12-/m1/s1
InChIKeyDCFAHYJPPQXXLS-GFCCVEGCSA-N
XLogP2.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
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-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537043) is N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DCFAHYJPPQXXLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-22(17-13-6-8-19-16(13)20-11-21-17)12-7-9-23(10-12)26(24,25)15-5-3-2-4-14(15)18/h2-6,8,11-12H,7,9-10H2,1H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 375.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).