1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C31H25F3N6O2S — CID 58236703

About 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 58236703) has the molecular formula C31H25F3N6O2S and a molecular weight of 602.64 g/mol. Its IUPAC name is 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 58236703
• Molecular Formula: C31H25F3N6O2S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.17
• IUPAC Name: 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: Nc1nc(-c2cccc(OCc3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)n2)s1
• InChI: InChI=1S/C31H25F3N6O2S/c32-31(33,34)28(41)40-14-12-20-9-10-23(15-22(20)17-40)37-30-36-13-11-25(38-30)27-26(39-29(35)43-27)21-7-4-8-24(16-21)42-18-19-5-2-1-3-6-19/h1-11,13,15-16H,12,14,17-18H2,(H2,35,39)(H,36,37,38)
• InChIKey: DUMWCHRMUSEBKY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 58236703) is 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is Nc1nc(-c2cccc(OCc3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)n2)s1.

What is the InChIKey of 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is DUMWCHRMUSEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2S/c32-31(33,34)28(41)40-14-12-20-9-10-23(15-22(20)17-40)37-30-36-13-11-25(38-30)27-26(39-29(35)43-27)21-7-4-8-24(16-21)42-18-19-5-2-1-3-6-19/h1-11,13,15-16H,12,14,17-18H2,(H2,35,39)(H,36,37,38).

What are the key properties of 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 602.64 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[4-[2-amino-4-(3-phenylmethoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).