2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

C20H20F2N8O3 — CID 163291411

About 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291411) has the molecular formula C20H20F2N8O3 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 163291411
• Molecular Formula: C20H20F2N8O3
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
• SMILES: Cn1cc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4=O)n2)c(OCC(F)F)n1
• InChI: InChI=1S/C20H20F2N8O3/c1-30-8-14(19(29-30)33-9-15(21)22)27-20-25-7-12(16(23)31)17(28-20)26-13-4-2-3-11-10(13)5-6-24-18(11)32/h2-4,7-8,15H,5-6,9H2,1H3,(H2,23,31)(H,24,32)(H2,25,26,27,28)
• InChIKey: LEOUAEHYRXCBQQ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 149.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (CID 163291411) is 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4=O)n2)c(OCC(F)F)n1.

What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is LEOUAEHYRXCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O3/c1-30-8-14(19(29-30)33-9-15(21)22)27-20-25-7-12(16(23)31)17(28-20)26-13-4-2-3-11-10(13)5-6-24-18(11)32/h2-4,7-8,15H,5-6,9H2,1H3,(H2,23,31)(H,24,32)(H2,25,26,27,28).

What are the key properties of 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 458.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]amino]-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).