N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate

C37H44Cl2N14O6S4 — CID 158652051

About N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate

N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate (PubChem CID 158652051) has the molecular formula C37H44Cl2N14O6S4 and a molecular weight of 980.02 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate
• PubChem CID: 158652051
• Molecular Formula: C37H44Cl2N14O6S4
• Molecular Weight: 980.02 g/mol
• Exact Mass: 978.18
• IUPAC Name: N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
• InChI: InChI=1S/C21H26ClN7O4S2.C16H18ClN7O2S2/c1-21(2,3)33-20(30)23-8-9-25-35(31,32)17-7-6-15(34-17)19-24-11-13(22)18(27-19)26-16-10-14(28-29-16)12-4-5-12;17-10-8-19-16(12-3-4-14(27-12)28(25,26)20-6-5-18)22-15(10)21-13-7-11(23-24-13)9-1-2-9/h6-7,10-12,25H,4-5,8-9H2,1-3H3,(H,23,30)(H2,24,26,27,28,29);3-4,7-9,20H,1-2,5-6,18H2,(H2,19,21,22,23,24)
• InChIKey: IBRFXIUGXFJKNK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 289.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.02
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate?

The IUPAC name of N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate (CID 158652051) is N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.

What is the InChIKey of N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate?

The InChIKey is IBRFXIUGXFJKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O4S2.C16H18ClN7O2S2/c1-21(2,3)33-20(30)23-8-9-25-35(31,32)17-7-6-15(34-17)19-24-11-13(22)18(27-19)26-16-10-14(28-29-16)12-4-5-12;17-10-8-19-16(12-3-4-14(27-12)28(25,26)20-6-5-18)22-15(10)21-13-7-11(23-24-13)9-1-2-9/h6-7,10-12,25H,4-5,8-9H2,1-3H3,(H,23,30)(H2,24,26,27,28,29);3-4,7-9,20H,1-2,5-6,18H2,(H2,19,21,22,23,24).

What are the key properties of N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate?

N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate has a molecular weight of 980.02 g/mol, XLogP of 6.45, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 158652051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).