4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C₂₅H₂₉FN₆O₃ — CID 175716317

About 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 175716317) has the molecular formula C₂₅H₂₉FN₆O₃ and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 175716317
• Molecular Formula: C₂₅H₂₉FN₆O₃
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3[C@@H](C)OC)n1)CN(C)CC2
• InChI: InChI=1S/C25H29FN6O3/c1-14(34-3)17-6-5-7-19(26)22(17)30-24-18(23(27)33)12-28-25(31-24)29-20-10-16-13-32(2)9-8-15(16)11-21(20)35-4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H2,27,33)(H2,28,29,30,31)/t14-/m1/s1
• InChIKey: PWRIFCDSTCSKGB-CQSZACIVSA-N
• XLogP: 3.91
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 175716317) is 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3[C@@H](C)OC)n1)CN(C)CC2.

What is the InChIKey of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is PWRIFCDSTCSKGB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14(34-3)17-6-5-7-19(26)22(17)30-24-18(23(27)33)12-28-25(31-24)29-20-10-16-13-32(2)9-8-15(16)11-21(20)35-4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H2,27,33)(H2,28,29,30,31)/t14-/m1/s1.

What are the key properties of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175716317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175716317 — identifiers, structure, computed properties (public domain)

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