tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate

C28H35N7O4 — CID 163291234

About tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate (PubChem CID 163291234) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
• PubChem CID: 163291234
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
• SMILES: COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)n1)CN(C)CC2
• InChI: InChI=1S/C28H35N7O4/c1-28(2,3)39-27(37)31-14-17-7-6-8-20(11-17)32-25-21(24(29)36)15-30-26(34-25)33-22-12-19-16-35(4)10-9-18(19)13-23(22)38-5/h6-8,11-13,15H,9-10,14,16H2,1-5H3,(H2,29,36)(H,31,37)(H2,30,32,33,34)
• InChIKey: BTWKALJEDQFEMA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 143.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate (CID 163291234) is tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)n1)CN(C)CC2.

What is the InChIKey of tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate?

The InChIKey is BTWKALJEDQFEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-28(2,3)39-27(37)31-14-17-7-6-8-20(11-17)32-25-21(24(29)36)15-30-26(34-25)33-22-12-19-16-35(4)10-9-18(19)13-23(22)38-5/h6-8,11-13,15H,9-10,14,16H2,1-5H3,(H2,29,36)(H,31,37)(H2,30,32,33,34).

What are the key properties of tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 163291234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).