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

C21H23F2N7O2 — CID 170730709

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide
SMILESCCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccnc(COC)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H23F2N7O2/c1-5-13-8-18(30-20(27-13)21(3,22)23)29-16-9-17(26-12(2)31)25-10-14(16)15-6-7-24-19(28-15)11-32-4/h6-10H,5,11H2,1-4H3,(H2,25,26,27,29,30,31)
InChIKeyVBOFCGNHTVOEQF-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.85
Rot. Bonds8

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

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide (PubChem CID 170730709) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide
PubChem CID170730709
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide
SMILESCCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccnc(COC)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H23F2N7O2/c1-5-13-8-18(30-20(27-13)21(3,22)23)29-16-9-17(26-12(2)31)25-10-14(16)15-6-7-24-19(28-15)11-32-4/h6-10H,5,11H2,1-4H3,(H2,25,26,27,29,30,31)
InChIKeyVBOFCGNHTVOEQF-UHFFFAOYSA-N
XLogP3.85
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-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)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide (CID 170730709) is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide is CCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccnc(COC)n2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide?
The InChIKey is VBOFCGNHTVOEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-5-13-8-18(30-20(27-13)21(3,22)23)29-16-9-17(26-12(2)31)25-10-14(16)15-6-7-24-19(28-15)11-32-4/h6-10H,5,11H2,1-4H3,(H2,25,26,27,29,30,31).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide has a molecular weight of 443.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170730709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).