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

C23H31N7O2S — CID 58293225

IUPACN-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Cc3cnccn3)C2)CC1
InChIInChI=1S/C23H31N7O2S/c1-29(23-21-6-8-26-22(21)27-16-28-23)20-4-2-17(3-5-20)15-33(31,32)30-11-7-18(14-30)12-19-13-24-9-10-25-19/h6,8-10,13,16-18,20H,2-5,7,11-12,14-15H2,1H3,(H,26,27,28)/t17?,18-,20?/m1/s1
InChIKeyMZJIKNKWJZODPY-QPIRBTGLSA-N
MW469.62 g/mol
LogP2.64
Rot. Bonds7

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

N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293225) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293225
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC NameN-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Cc3cnccn3)C2)CC1
InChIInChI=1S/C23H31N7O2S/c1-29(23-21-6-8-26-22(21)27-16-28-23)20-4-2-17(3-5-20)15-33(31,32)30-11-7-18(14-30)12-19-13-24-9-10-25-19/h6,8-10,13,16-18,20H,2-5,7,11-12,14-15H2,1H3,(H,26,27,28)/t17?,18-,20?/m1/s1
InChIKeyMZJIKNKWJZODPY-QPIRBTGLSA-N
XLogP2.64
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293225) is N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Cc3cnccn3)C2)CC1.
What is the InChIKey of N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MZJIKNKWJZODPY-QPIRBTGLSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-29(23-21-6-8-26-22(21)27-16-28-23)20-4-2-17(3-5-20)15-33(31,32)30-11-7-18(14-30)12-19-13-24-9-10-25-19/h6,8-10,13,16-18,20H,2-5,7,11-12,14-15H2,1H3,(H,26,27,28)/t17?,18-,20?/m1/s1.
What are the key properties of N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 469.62 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[(3R)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).