2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

C21H23F3N8O2 — CID 163291130

About 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291130) has the molecular formula C21H23F3N8O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 163291130
• Molecular Formula: C21H23F3N8O2
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.19
• IUPAC Name: 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
• SMILES: COc1nn(CC(F)(F)F)cc1Nc1ncc(C(N)=O)c(Nc2cccc3c2CCN(C)C3)n1
• InChI: InChI=1S/C21H23F3N8O2/c1-31-7-6-13-12(9-31)4-3-5-15(13)27-18-14(17(25)33)8-26-20(29-18)28-16-10-32(11-21(22,23)24)30-19(16)34-2/h3-5,8,10H,6-7,9,11H2,1-2H3,(H2,25,33)(H2,26,27,28,29)
• InChIKey: ADDIPTARBGXOQM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (CID 163291130) is 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is COc1nn(CC(F)(F)F)cc1Nc1ncc(C(N)=O)c(Nc2cccc3c2CCN(C)C3)n1.

What is the InChIKey of 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is ADDIPTARBGXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O2/c1-31-7-6-13-12(9-31)4-3-5-15(13)27-18-14(17(25)33)8-26-20(29-18)28-16-10-32(11-21(22,23)24)30-19(16)34-2/h3-5,8,10H,6-7,9,11H2,1-2H3,(H2,25,33)(H2,26,27,28,29).

What are the key properties of 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?

2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methoxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).