benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

C27H30ClN7O4S2 — CID 58169479

IUPACbenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1
InChIInChI=1S/C27H30ClN7O4S2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33)
InChIKeySLZBNZXQPXFBBK-UHFFFAOYSA-N
MW616.17 g/mol
LogP5.53
Rot. Bonds8

About benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 58169479) has the molecular formula C27H30ClN7O4S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID58169479
Molecular FormulaC27H30ClN7O4S2
Molecular Weight616.17 g/mol
Exact Mass615.15
IUPAC Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1
InChIInChI=1S/C27H30ClN7O4S2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33)
InChIKeySLZBNZXQPXFBBK-UHFFFAOYSA-N
XLogP5.53
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.17
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 58169479) is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.
What is the InChIKey of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is SLZBNZXQPXFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4S2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 616.17 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58169479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).