N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide

C20H21F2N7O3 — CID 170730234

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide
SMILESCOCCOc1cncc(-c2cnc(NC(C)=O)cc2Nc2ccnc(C(C)(F)F)n2)n1
InChIInChI=1S/C20H21F2N7O3/c1-12(30)26-17-8-14(27-16-4-5-24-19(29-16)20(2,21)22)13(9-25-17)15-10-23-11-18(28-15)32-7-6-31-3/h4-5,8-11H,6-7H2,1-3H3,(H2,24,25,26,27,29,30)
InChIKeyWSXRNKASOANYMP-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.17
Rot. Bonds9

About N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide (PubChem CID 170730234) has the molecular formula C20H21F2N7O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide
PubChem CID170730234
Molecular FormulaC20H21F2N7O3
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide
SMILESCOCCOc1cncc(-c2cnc(NC(C)=O)cc2Nc2ccnc(C(C)(F)F)n2)n1
InChIInChI=1S/C20H21F2N7O3/c1-12(30)26-17-8-14(27-16-4-5-24-19(29-16)20(2,21)22)13(9-25-17)15-10-23-11-18(28-15)32-7-6-31-3/h4-5,8-11H,6-7H2,1-3H3,(H2,24,25,26,27,29,30)
InChIKeyWSXRNKASOANYMP-UHFFFAOYSA-N
XLogP3.17
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]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-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide (CID 170730234) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide is COCCOc1cncc(-c2cnc(NC(C)=O)cc2Nc2ccnc(C(C)(F)F)n2)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide?
The InChIKey is WSXRNKASOANYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O3/c1-12(30)26-17-8-14(27-16-4-5-24-19(29-16)20(2,21)22)13(9-25-17)15-10-23-11-18(28-15)32-7-6-31-3/h4-5,8-11H,6-7H2,1-3H3,(H2,24,25,26,27,29,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 445.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyrazin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170730234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).