benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

C23H22ClN7O4S2 — CID 58169376

IUPACbenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1
InChIInChI=1S/C23H22ClN7O4S2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30)
InChIKeyBEUKZIMBRALADH-UHFFFAOYSA-N
MW560.06 g/mol
LogP4.10
Rot. Bonds7

About benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 58169376) has the molecular formula C23H22ClN7O4S2 and a molecular weight of 560.06 g/mol. Its IUPAC name is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID58169376
Molecular FormulaC23H22ClN7O4S2
Molecular Weight560.06 g/mol
Exact Mass559.09
IUPAC Namebenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1
InChIInChI=1S/C23H22ClN7O4S2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30)
InChIKeyBEUKZIMBRALADH-UHFFFAOYSA-N
XLogP4.10
TPSA156.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.06
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide
CID 58169424
benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 58169479
benzyl N-[2-[8-[[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 58873997
benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 58874004
benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 71196419
benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
CID 158038966
benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 158947822
benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 161198650
benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
CID 162168699

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 58169376) is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is 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-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is BEUKZIMBRALADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4S2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30).
What are the key properties of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 560.06 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58169376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).