7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate

C22H29N5O4S — CID 174513074

IUPAC7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCNCC3)c12
InChIInChI=1S/C17H19N5O2S.C5H10O2/c1-13-11-22(25(23,24)14-5-3-2-4-6-14)17-15(13)16(19-12-20-17)21-9-7-18-8-10-21;1-5(2,3)7-4-6/h2-6,11-12,18H,7-10H2,1H3;4H,1-3H3
InChIKeyZWCOVCBQXXRHRI-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.34
Rot. Bonds4

About 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate

7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate (PubChem CID 174513074) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
PubChem CID174513074
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCNCC3)c12
InChIInChI=1S/C17H19N5O2S.C5H10O2/c1-13-11-22(25(23,24)14-5-3-2-4-6-14)17-15(13)16(19-12-20-17)21-9-7-18-8-10-21;1-5(2,3)7-4-6/h2-6,11-12,18H,7-10H2,1H3;4H,1-3H3
InChIKeyZWCOVCBQXXRHRI-UHFFFAOYSA-N
XLogP2.34
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The IUPAC name of 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate (CID 174513074) is 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate.
What is the SMILES notation for 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The canonical SMILES for 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate is CC(C)(C)OC=O.Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCNCC3)c12.
What is the InChIKey of 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The InChIKey is ZWCOVCBQXXRHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S.C5H10O2/c1-13-11-22(25(23,24)14-5-3-2-4-6-14)17-15(13)16(19-12-20-17)21-9-7-18-8-10-21;1-5(2,3)7-4-6/h2-6,11-12,18H,7-10H2,1H3;4H,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate has a molecular weight of 459.57 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate is sourced from PubChem (CID 174513074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).