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

C18H21N5O3S — CID 134537028

IUPACN-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIInChI=1S/C18H21N5O3S/c1-22(18-16-7-9-19-17(16)20-12-21-18)13-8-10-23(11-13)27(24,25)15-5-3-14(26-2)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyJXOZBLUANBBJIH-CYBMUJFWSA-N
MW387.47 g/mol
LogP1.87
Rot. Bonds5

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

N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537028) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537028
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIInChI=1S/C18H21N5O3S/c1-22(18-16-7-9-19-17(16)20-12-21-18)13-8-10-23(11-13)27(24,25)15-5-3-14(26-2)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyJXOZBLUANBBJIH-CYBMUJFWSA-N
XLogP1.87
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537028) is N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1.
What is the InChIKey of N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JXOZBLUANBBJIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-22(18-16-7-9-19-17(16)20-12-21-18)13-8-10-23(11-13)27(24,25)15-5-3-14(26-2)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 387.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).