tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C23H29N5O4S — CID 144586444

IUPACtert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)ncnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H29N5O4S/c1-16-13-19-20(26-11-12-27(17(2)14-26)22(29)32-23(3,4)5)24-15-25-21(19)28(16)33(30,31)18-9-7-6-8-10-18/h6-10,13,15,17H,11-12,14H2,1-5H3/t17-/m1/s1
InChIKeyMSGBZBAOBXIFGG-QGZVFWFLSA-N
MW471.58 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 144586444) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID144586444
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)ncnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H29N5O4S/c1-16-13-19-20(26-11-12-27(17(2)14-26)22(29)32-23(3,4)5)24-15-25-21(19)28(16)33(30,31)18-9-7-6-8-10-18/h6-10,13,15,17H,11-12,14H2,1-5H3/t17-/m1/s1
InChIKeyMSGBZBAOBXIFGG-QGZVFWFLSA-N
XLogP3.42
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 86718044
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 144964260
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid
CID 174769239
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(1,3-dimethylindazol-6-yl)-2-methylpiperazine-1-carboxylate
CID 69105426
tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 144586444) is tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)ncnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MSGBZBAOBXIFGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-16-13-19-20(26-11-12-27(17(2)14-26)22(29)32-23(3,4)5)24-15-25-21(19)28(16)33(30,31)18-9-7-6-8-10-18/h6-10,13,15,17H,11-12,14H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 144586444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).