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

C21H26ClN7O4S2 — CID 58169455

IUPACtert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H26ClN7O4S2/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/h6-7,10-12,25H,4-5,8-9H2,1-3H3,(H,23,30)(H2,24,26,27,28,29)
InChIKeyIMNNDDYWMAYMRI-UHFFFAOYSA-N
MW540.07 g/mol
LogP4.01
Rot. Bonds9

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

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 58169455) has the molecular formula C21H26ClN7O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 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 Nametert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate
PubChem CID58169455
Molecular FormulaC21H26ClN7O4S2
Molecular Weight540.07 g/mol
Exact Mass539.12
IUPAC Nametert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H26ClN7O4S2/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/h6-7,10-12,25H,4-5,8-9H2,1-3H3,(H,23,30)(H2,24,26,27,28,29)
InChIKeyIMNNDDYWMAYMRI-UHFFFAOYSA-N
XLogP4.01
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate 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 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 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 58169455) is 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 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 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.
What is the InChIKey of 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 IMNNDDYWMAYMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O4S2/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/h6-7,10-12,25H,4-5,8-9H2,1-3H3,(H,23,30)(H2,24,26,27,28,29).
What are the key properties of tert-butyl N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]carbamate?
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 540.07 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58169455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).