tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

C25H31F3N6O3 — CID 156831470

About tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (PubChem CID 156831470) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
• PubChem CID: 156831470
• Molecular Formula: C25H31F3N6O3
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.24
• IUPAC Name: tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
• InChI: InChI=1S/C25H31F3N6O3/c1-24(2,3)37-23(36)29-10-8-20(35)34-11-9-15-12-18(5-4-16(15)14-34)32-22-30-13-19(25(26,27)28)21(33-22)31-17-6-7-17/h4-5,12-13,17H,6-11,14H2,1-3H3,(H,29,36)(H2,30,31,32,33)
• InChIKey: YXEPUCKSKGJJSJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (CID 156831470) is tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1.

What is the InChIKey of tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The InChIKey is YXEPUCKSKGJJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-24(2,3)37-23(36)29-10-8-20(35)34-11-9-15-12-18(5-4-16(15)14-34)32-22-30-13-19(25(26,27)28)21(33-22)31-17-6-7-17/h4-5,12-13,17H,6-11,14H2,1-3H3,(H,29,36)(H2,30,31,32,33).

What are the key properties of tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate has a molecular weight of 520.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 156831470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).