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

C25H34N6O3S — CID 58293198

IUPACN-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](COCc3cccnc3)C2)CC1
InChIInChI=1S/C25H34N6O3S/c1-30(25-23-8-11-27-24(23)28-18-29-25)22-6-4-19(5-7-22)17-35(32,33)31-12-9-21(14-31)16-34-15-20-3-2-10-26-13-20/h2-3,8,10-11,13,18-19,21-22H,4-7,9,12,14-17H2,1H3,(H,27,28,29)/t19?,21-,22?/m0/s1
InChIKeyQNOQYHLAZJXOOF-IRQNMHNUSA-N
MW498.65 g/mol
LogP3.22
Rot. Bonds9

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

N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293198) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293198
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC NameN-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](COCc3cccnc3)C2)CC1
InChIInChI=1S/C25H34N6O3S/c1-30(25-23-8-11-27-24(23)28-18-29-25)22-6-4-19(5-7-22)17-35(32,33)31-12-9-21(14-31)16-34-15-20-3-2-10-26-13-20/h2-3,8,10-11,13,18-19,21-22H,4-7,9,12,14-17H2,1H3,(H,27,28,29)/t19?,21-,22?/m0/s1
InChIKeyQNOQYHLAZJXOOF-IRQNMHNUSA-N
XLogP3.22
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293198) is N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)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](COCc3cccnc3)C2)CC1.
What is the InChIKey of N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QNOQYHLAZJXOOF-IRQNMHNUSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-30(25-23-8-11-27-24(23)28-18-29-25)22-6-4-19(5-7-22)17-35(32,33)31-12-9-21(14-31)16-34-15-20-3-2-10-26-13-20/h2-3,8,10-11,13,18-19,21-22H,4-7,9,12,14-17H2,1H3,(H,27,28,29)/t19?,21-,22?/m0/s1.
What are the key properties of N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 498.65 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[(3S)-3-(pyridin-3-ylmethoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).