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

C18H20ClN7O3S2 — CID 58169354

IUPACN-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C18H20ClN7O3S2/c1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11/h4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26)
InChIKeyPAHYFYMFBAGUAF-UHFFFAOYSA-N
MW481.99 g/mol
LogP2.62
Rot. Bonds9

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

N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (PubChem CID 58169354) has the molecular formula C18H20ClN7O3S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
PubChem CID58169354
Molecular FormulaC18H20ClN7O3S2
Molecular Weight481.99 g/mol
Exact Mass481.08
IUPAC NameN-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C18H20ClN7O3S2/c1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11/h4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26)
InChIKeyPAHYFYMFBAGUAF-UHFFFAOYSA-N
XLogP2.62
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (CID 58169354) is N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide is CC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The InChIKey is PAHYFYMFBAGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3S2/c1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11/h4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26).
What are the key properties of N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 58169354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).