(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol

C18H27N5O4S — CID 51355382

IUPAC(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)CC1
InChIInChI=1S/C18H27N5O4S/c1-22(18-14-6-7-19-17(14)20-11-21-18)13-4-2-12(3-5-13)10-28(26,27)23-8-15(24)16(25)9-23/h6-7,11-13,15-16,24-25H,2-5,8-10H2,1H3,(H,19,20,21)/t12?,13?,15-,16-/m1/s1
InChIKeyCTSSTHCUMHCFMF-BCAXMMLOSA-N
MW409.51 g/mol
LogP0.32
Rot. Bonds5

About (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol

(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol (PubChem CID 51355382) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
PubChem CID51355382
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)CC1
InChIInChI=1S/C18H27N5O4S/c1-22(18-14-6-7-19-17(14)20-11-21-18)13-4-2-12(3-5-13)10-28(26,27)23-8-15(24)16(25)9-23/h6-7,11-13,15-16,24-25H,2-5,8-10H2,1H3,(H,19,20,21)/t12?,13?,15-,16-/m1/s1
InChIKeyCTSSTHCUMHCFMF-BCAXMMLOSA-N
XLogP0.32
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293132
N-methyl-N-[4-[(3-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
N-[4-[[4-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354538
N-methyl-N-[4-[[3-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535
tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
CID 58293170
N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293111
N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol (CID 51355382) is (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)CC1.
What is the InChIKey of (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol?
The InChIKey is CTSSTHCUMHCFMF-BCAXMMLOSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-22(18-14-6-7-19-17(14)20-11-21-18)13-4-2-12(3-5-13)10-28(26,27)23-8-15(24)16(25)9-23/h6-7,11-13,15-16,24-25H,2-5,8-10H2,1H3,(H,19,20,21)/t12?,13?,15-,16-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol?
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol has a molecular weight of 409.51 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 51355382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).