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

C16H15ClN6O3S2 — CID 58169249

IUPACN-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H15ClN6O3S2/c1-8(24)23-28(25,26)14-5-4-12(27-14)16-18-7-10(17)15(20-16)19-13-6-11(21-22-13)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyLRGZJTPAIOCFJI-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.03
Rot. Bonds6

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

N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide (PubChem CID 58169249) has the molecular formula C16H15ClN6O3S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide
PubChem CID58169249
Molecular FormulaC16H15ClN6O3S2
Molecular Weight438.92 g/mol
Exact Mass438.03
IUPAC NameN-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H15ClN6O3S2/c1-8(24)23-28(25,26)14-5-4-12(27-14)16-18-7-10(17)15(20-16)19-13-6-11(21-22-13)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyLRGZJTPAIOCFJI-UHFFFAOYSA-N
XLogP3.03
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide?
The IUPAC name of N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide (CID 58169249) is N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide.
What is the SMILES notation for N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide?
The canonical SMILES for N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide?
The InChIKey is LRGZJTPAIOCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S2/c1-8(24)23-28(25,26)14-5-4-12(27-14)16-18-7-10(17)15(20-16)19-13-6-11(21-22-13)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,23,24)(H2,18,19,20,21,22).
What are the key properties of N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide?
N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide has a molecular weight of 438.92 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide is sourced from PubChem (CID 58169249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).