tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C17H23N3O4S — CID 175211178

IUPACtert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(C3CCCC3)nc(S(C)(=O)=O)nc2[nH]1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-15(21)12-9-11-13(10-7-5-6-8-10)19-16(25(4,22)23)20-14(11)18-12/h9-10H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyHPHRYEHJMCMANU-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 175211178) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID175211178
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nametert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(C3CCCC3)nc(S(C)(=O)=O)nc2[nH]1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-15(21)12-9-11-13(10-7-5-6-8-10)19-16(25(4,22)23)20-14(11)18-12/h9-10H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyHPHRYEHJMCMANU-UHFFFAOYSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
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tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
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tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 175211178) is tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)c1cc2c(C3CCCC3)nc(S(C)(=O)=O)nc2[nH]1.
What is the InChIKey of tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HPHRYEHJMCMANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2,3)24-15(21)12-9-11-13(10-7-5-6-8-10)19-16(25(4,22)23)20-14(11)18-12/h9-10H,5-8H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 175211178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).