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

C18H21N5O2S — CID 126643886

IUPACN-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C18H21N5O2S/c1-13-4-3-5-15(10-13)26(24,25)23-9-7-14(11-23)22(2)18-16-6-8-19-17(16)20-12-21-18/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyRHVSKCYLQZJCFF-CQSZACIVSA-N
MW371.47 g/mol
LogP2.17
Rot. Bonds4

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

N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 126643886) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID126643886
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C18H21N5O2S/c1-13-4-3-5-15(10-13)26(24,25)23-9-7-14(11-23)22(2)18-16-6-8-19-17(16)20-12-21-18/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyRHVSKCYLQZJCFF-CQSZACIVSA-N
XLogP2.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.17
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-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 126643886) is N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RHVSKCYLQZJCFF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13-4-3-5-15(10-13)26(24,25)23-9-7-14(11-23)22(2)18-16-6-8-19-17(16)20-12-21-18/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 371.47 g/mol, XLogP of 2.17, 4 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-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 126643886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).