N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H33N5O4S2 — CID 58293202

IUPACN-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C25H33N5O4S2/c1-29(25-23-11-13-26-24(23)27-18-28-25)21-9-7-20(8-10-21)17-36(33,34)30-14-12-22(15-30)35(31,32)16-19-5-3-2-4-6-19/h2-6,11,13,18,20-22H,7-10,12,14-17H2,1H3,(H,26,27,28)/t20?,21?,22-/m0/s1
InChIKeyWGZSLSCODQSJDX-HRTMPFAESA-N
MW531.70 g/mol
LogP2.97
Rot. Bonds8

About N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293202) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293202
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC NameN-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C25H33N5O4S2/c1-29(25-23-11-13-26-24(23)27-18-28-25)21-9-7-20(8-10-21)17-36(33,34)30-14-12-22(15-30)35(31,32)16-19-5-3-2-4-6-19/h2-6,11,13,18,20-22H,7-10,12,14-17H2,1H3,(H,26,27,28)/t20?,21?,22-/m0/s1
InChIKeyWGZSLSCODQSJDX-HRTMPFAESA-N
XLogP2.97
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293202) is N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](S(=O)(=O)Cc3ccccc3)C2)CC1.
What is the InChIKey of N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WGZSLSCODQSJDX-HRTMPFAESA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-29(25-23-11-13-26-24(23)27-18-28-25)21-9-7-20(8-10-21)17-36(33,34)30-14-12-22(15-30)35(31,32)16-19-5-3-2-4-6-19/h2-6,11,13,18,20-22H,7-10,12,14-17H2,1H3,(H,26,27,28)/t20?,21?,22-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 531.70 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-benzylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).