4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C27H28F4N8O — CID 155203030

About 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155203030) has the molecular formula C27H28F4N8O and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• PubChem CID: 155203030
• Molecular Formula: C27H28F4N8O
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.23
• IUPAC Name: 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• SMILES: CC(C)(C#N)c1ccc(F)c(Nc2nc(Nc3ccc4c(c3)CNCC4(C)C)ncc2C(=O)NCC(F)(F)F)n1
• InChI: InChI=1S/C27H28F4N8O/c1-25(2,12-32)20-8-7-19(28)22(37-20)38-21-17(23(40)35-14-27(29,30)31)11-34-24(39-21)36-16-5-6-18-15(9-16)10-33-13-26(18,3)4/h5-9,11,33H,10,13-14H2,1-4H3,(H,35,40)(H2,34,36,37,38,39)
• InChIKey: JPNZDIUSOVTUKU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 127.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155203030) is 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C#N)c1ccc(F)c(Nc2nc(Nc3ccc4c(c3)CNCC4(C)C)ncc2C(=O)NCC(F)(F)F)n1.

What is the InChIKey of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The InChIKey is JPNZDIUSOVTUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8O/c1-25(2,12-32)20-8-7-19(28)22(37-20)38-21-17(23(40)35-14-27(29,30)31)11-34-24(39-21)36-16-5-6-18-15(9-16)10-33-13-26(18,3)4/h5-9,11,33H,10,13-14H2,1-4H3,(H,35,40)(H2,34,36,37,38,39).

What are the key properties of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).