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

C20H21N7O3S2 — CID 50943690

IUPACN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N7O3S2/c1-3-13-11-22-20(25-19(13)24-17-10-15(26-27-17)14-4-5-14)16-6-7-18(31-16)32(29,30)23-9-8-21-12(2)28/h1,6-7,10-11,14,23H,4-5,8-9H2,2H3,(H,21,28)(H2,22,24,25,26,27)
InChIKeyITEXZHHAMFMHBH-UHFFFAOYSA-N
MW471.57 g/mol
LogP1.94
Rot. Bonds9

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

N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (PubChem CID 50943690) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
PubChem CID50943690
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC NameN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N7O3S2/c1-3-13-11-22-20(25-19(13)24-17-10-15(26-27-17)14-4-5-14)16-6-7-18(31-16)32(29,30)23-9-8-21-12(2)28/h1,6-7,10-11,14,23H,4-5,8-9H2,2H3,(H,21,28)(H2,22,24,25,26,27)
InChIKeyITEXZHHAMFMHBH-UHFFFAOYSA-N
XLogP1.94
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide 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 N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide (CID 50943690) is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide is C#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
The InChIKey is ITEXZHHAMFMHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-3-13-11-22-20(25-19(13)24-17-10-15(26-27-17)14-4-5-14)16-6-7-18(31-16)32(29,30)23-9-8-21-12(2)28/h1,6-7,10-11,14,23H,4-5,8-9H2,2H3,(H,21,28)(H2,22,24,25,26,27).
What are the key properties of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide?
N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide has a molecular weight of 471.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 50943690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).