tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea

C53H54Cl2N16O4S2 — CID 160926382

About tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea

tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea (PubChem CID 160926382) has the molecular formula C53H54Cl2N16O4S2 and a molecular weight of 1114.16 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
• PubChem CID: 160926382
• Molecular Formula: C53H54Cl2N16O4S2
• Molecular Weight: 1114.16 g/mol
• Exact Mass: 1112.33
• IUPAC Name: tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4cncnc4)nn2-c2ccccc2Cl)CC3)C1.O=C(NC[C@H]1CCNC1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2
• InChI: InChI=1S/C29H31ClN8O3S.C24H23ClN8OS/c1-29(2,3)41-28(40)37-11-10-17(15-37)12-33-26(39)35-27-34-21-9-8-19-23(18-13-31-16-32-14-18)36-38(24(19)25(21)42-27)22-7-5-4-6-20(22)30;25-17-3-1-2-4-19(17)33-21-16(20(32-33)15-11-27-13-28-12-15)5-6-18-22(21)35-24(30-18)31-23(34)29-10-14-7-8-26-9-14/h4-7,13-14,16-17H,8-12,15H2,1-3H3,(H2,33,34,35,39);1-4,11-14,26H,5-10H2,(H2,29,30,31,34)/t17-;14-/m10/s1
• InChIKey: SSRRKLHWMJYKFC-FILVAMTGSA-N
• XLogP: 9.52
• TPSA: 236.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.16
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea?

The IUPAC name of tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea (CID 160926382) is tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea?

The canonical SMILES for tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea is CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4cncnc4)nn2-c2ccccc2Cl)CC3)C1.O=C(NC[C@H]1CCNC1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.

What is the InChIKey of tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea?

The InChIKey is SSRRKLHWMJYKFC-FILVAMTGSA-N. The full InChI is InChI=1S/C29H31ClN8O3S.C24H23ClN8OS/c1-29(2,3)41-28(40)37-11-10-17(15-37)12-33-26(39)35-27-34-21-9-8-19-23(18-13-31-16-32-14-18)36-38(24(19)25(21)42-27)22-7-5-4-6-20(22)30;25-17-3-1-2-4-19(17)33-21-16(20(32-33)15-11-27-13-28-12-15)5-6-18-22(21)35-24(30-18)31-23(34)29-10-14-7-8-26-9-14/h4-7,13-14,16-17H,8-12,15H2,1-3H3,(H2,33,34,35,39);1-4,11-14,26H,5-10H2,(H2,29,30,31,34)/t17-;14-/m10/s1.

What are the key properties of tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea?

tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea has a molecular weight of 1114.16 g/mol, XLogP of 9.52, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(3S)-pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 160926382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).