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

C21H21N5O2S — CID 134537113

IUPACN-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H21N5O2S/c1-25(21-19-8-10-22-20(19)23-14-24-21)17-9-11-26(13-17)29(27,28)18-7-6-15-4-2-3-5-16(15)12-18/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHCJZIWWDIRTMPD-QGZVFWFLSA-N
MW407.50 g/mol
LogP3.01
Rot. Bonds4

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

N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537113) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537113
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H21N5O2S/c1-25(21-19-8-10-22-20(19)23-14-24-21)17-9-11-26(13-17)29(27,28)18-7-6-15-4-2-3-5-16(15)12-18/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHCJZIWWDIRTMPD-QGZVFWFLSA-N
XLogP3.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.01
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-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537113) is N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HCJZIWWDIRTMPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-25(21-19-8-10-22-20(19)23-14-24-21)17-9-11-26(13-17)29(27,28)18-7-6-15-4-2-3-5-16(15)12-18/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.50 g/mol, XLogP of 3.01, 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-naphthalen-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).