1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C25H23ClF3N5O2 — CID 170568303

About 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 170568303) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170568303
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: CC1(C)OCc2ccc(Nc3nc(Nc4ccc5c(c4)CCN(C(=O)C(F)(F)F)C5)ncc3Cl)cc21
• InChI: InChI=1S/C25H23ClF3N5O2/c1-24(2)19-10-18(6-4-16(19)13-36-24)31-21-20(26)11-30-23(33-21)32-17-5-3-15-12-34(8-7-14(15)9-17)22(35)25(27,28)29/h3-6,9-11H,7-8,12-13H2,1-2H3,(H2,30,31,32,33)
• InChIKey: CFEZGCIPHQMUCR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 170568303) is 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CC1(C)OCc2ccc(Nc3nc(Nc4ccc5c(c4)CCN(C(=O)C(F)(F)F)C5)ncc3Cl)cc21.

What is the InChIKey of 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is CFEZGCIPHQMUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-24(2)19-10-18(6-4-16(19)13-36-24)31-21-20(26)11-30-23(33-21)32-17-5-3-15-12-34(8-7-14(15)9-17)22(35)25(27,28)29/h3-6,9-11H,7-8,12-13H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 517.94 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170568303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).