tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate

C24H37N5O4S — CID 58293170

IUPACtert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](CC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C24H37N5O4S/c1-24(2,3)33-21(30)13-18-10-12-29(14-18)34(31,32)15-17-5-7-19(8-6-17)28(4)23-20-9-11-25-22(20)26-16-27-23/h9,11,16-19H,5-8,10,12-15H2,1-4H3,(H,25,26,27)/t17?,18-,19?/m1/s1
InChIKeyUGMJNEMDNZAANW-JLAWEPINSA-N
MW491.66 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate (PubChem CID 58293170) has the molecular formula C24H37N5O4S and a molecular weight of 491.66 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
PubChem CID58293170
Molecular FormulaC24H37N5O4S
Molecular Weight491.66 g/mol
Exact Mass491.26
IUPAC Nametert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](CC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C24H37N5O4S/c1-24(2,3)33-21(30)13-18-10-12-29(14-18)34(31,32)15-17-5-7-19(8-6-17)28(4)23-20-9-11-25-22(20)26-16-27-23/h9,11,16-19H,5-8,10,12-15H2,1-4H3,(H,25,26,27)/t17?,18-,19?/m1/s1
InChIKeyUGMJNEMDNZAANW-JLAWEPINSA-N
XLogP3.34
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
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
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
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-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
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-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate (CID 58293170) is tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](CC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate?
The InChIKey is UGMJNEMDNZAANW-JLAWEPINSA-N. The full InChI is InChI=1S/C24H37N5O4S/c1-24(2,3)33-21(30)13-18-10-12-29(14-18)34(31,32)15-17-5-7-19(8-6-17)28(4)23-20-9-11-25-22(20)26-16-27-23/h9,11,16-19H,5-8,10,12-15H2,1-4H3,(H,25,26,27)/t17?,18-,19?/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate has a molecular weight of 491.66 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 58293170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).