ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate

C34H39N7O3 — CID 171090590

About ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate

ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate (PubChem CID 171090590) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate
• PubChem CID: 171090590
• Molecular Formula: C34H39N7O3
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.31
• IUPAC Name: ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate
• SMILES: CC.CCOC(=O)N(Cc1ccc(Cn2ccccc2=O)cc1)c1cc(NCc2c(C)cc3c(N)nccc3c2C)ncn1
• InChI: InChI=1S/C32H33N7O3.C2H6/c1-4-42-32(41)39(19-24-10-8-23(9-11-24)18-38-14-6-5-7-30(38)40)29-16-28(36-20-37-29)35-17-27-21(2)15-26-25(22(27)3)12-13-34-31(26)33;1-2/h5-16,20H,4,17-19H2,1-3H3,(H2,33,34)(H,35,36,37);1-2H3
• InChIKey: GCMDXBMDOLTZBY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate?

The IUPAC name of ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate (CID 171090590) is ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate.

What is the SMILES notation for ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate?

The canonical SMILES for ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate is CC.CCOC(=O)N(Cc1ccc(Cn2ccccc2=O)cc1)c1cc(NCc2c(C)cc3c(N)nccc3c2C)ncn1.

What is the InChIKey of ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate?

The InChIKey is GCMDXBMDOLTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3.C2H6/c1-4-42-32(41)39(19-24-10-8-23(9-11-24)18-38-14-6-5-7-30(38)40)29-16-28(36-20-37-29)35-17-27-21(2)15-26-25(22(27)3)12-13-34-31(26)33;1-2/h5-16,20H,4,17-19H2,1-3H3,(H2,33,34)(H,35,36,37);1-2H3.

What are the key properties of ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate?

ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 171090590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).