tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

C25H29ClN6O4S — CID 87187726

IUPACtert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(N4CCC(CN(C(=O)O)C(C)(C)C)CC4)nc(Cl)nc32)cc1
InChIInChI=1S/C25H29ClN6O4S/c1-16-5-7-19(8-6-16)37(35,36)32-15-18(13-27)20-21(28-23(26)29-22(20)32)30-11-9-17(10-12-30)14-31(24(33)34)25(2,3)4/h5-8,15,17H,9-12,14H2,1-4H3,(H,33,34)
InChIKeyXPINHPCKCHZICD-UHFFFAOYSA-N
MW545.07 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 87187726) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID87187726
Molecular FormulaC25H29ClN6O4S
Molecular Weight545.07 g/mol
Exact Mass544.17
IUPAC Nametert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(N4CCC(CN(C(=O)O)C(C)(C)C)CC4)nc(Cl)nc32)cc1
InChIInChI=1S/C25H29ClN6O4S/c1-16-5-7-19(8-6-16)37(35,36)32-15-18(13-27)20-21(28-23(26)29-22(20)32)30-11-9-17(10-12-30)14-31(24(33)34)25(2,3)4/h5-8,15,17H,9-12,14H2,1-4H3,(H,33,34)
InChIKeyXPINHPCKCHZICD-UHFFFAOYSA-N
XLogP4.50
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 90786565
7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 141331042
2-chloro-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 133060220
2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167588746
10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
CID 67378063
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976377
tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
CID 67436520
2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
CID 158047653
[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid
CID 87662951
[1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363254
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (CID 87187726) is tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(C#N)c3c(N4CCC(CN(C(=O)O)C(C)(C)C)CC4)nc(Cl)nc32)cc1.
What is the InChIKey of tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is XPINHPCKCHZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-16-5-7-19(8-6-16)37(35,36)32-15-18(13-27)20-21(28-23(26)29-22(20)32)30-11-9-17(10-12-30)14-31(24(33)34)25(2,3)4/h5-8,15,17H,9-12,14H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 545.07 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 87187726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).