tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate

C29H35N7O4 — CID 156831601

About tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate (PubChem CID 156831601) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 156831601
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CN(C(=O)CNC(=O)OC(C)(C)C)CC3)ncc1C
• InChI: InChI=1S/C29H35N7O4/c1-18-15-31-27(35-25(18)34-23-9-7-6-8-22(23)26(38)30-5)33-21-11-10-19-12-13-36(17-20(19)14-21)24(37)16-32-28(39)40-29(2,3)4/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,30,38)(H,32,39)(H2,31,33,34,35)
• InChIKey: SDIXOZGAGXJTOR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 137.58 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	545.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate (CID 156831601) is tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CN(C(=O)CNC(=O)OC(C)(C)C)CC3)ncc1C.

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

The InChIKey is SDIXOZGAGXJTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-18-15-31-27(35-25(18)34-23-9-7-6-8-22(23)26(38)30-5)33-21-11-10-19-12-13-36(17-20(19)14-21)24(37)16-32-28(39)40-29(2,3)4/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,30,38)(H,32,39)(H2,31,33,34,35).

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

tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 156831601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).