tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

C23H29N5O4S — CID 129395712

IUPACtert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C23H29N5O4S/c1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)27-12-5-6-17(14-27)26-22(29)32-23(2,3)4/h7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,26,29)/t17-/m1/s1
InChIKeyOMCZRANRMMHQHC-QGZVFWFLSA-N
MW471.58 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 129395712) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID129395712
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C23H29N5O4S/c1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)27-12-5-6-17(14-27)26-22(29)32-23(2,3)4/h7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,26,29)/t17-/m1/s1
InChIKeyOMCZRANRMMHQHC-QGZVFWFLSA-N
XLogP3.47
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703
tert-butyl N-[1-[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123553675
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
tert-butyl N-[(3R)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]carbamate
CID 99817733
tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 86726672
tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 86718044
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 129395712) is tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ncnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is OMCZRANRMMHQHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)27-12-5-6-17(14-27)26-22(29)32-23(2,3)4/h7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,26,29)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 471.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 129395712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).