2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide

C27H35N7O3S — CID 143077994

About 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide

2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide (PubChem CID 143077994) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide
• PubChem CID: 143077994
• Molecular Formula: C27H35N7O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide
• SMILES: CN(C)S(=O)(=O)CCN1Cc2cc(Nc3ncnc4c3CCN(c3ncccc3O)C4)ccc2C(C)(C)C1
• InChI: InChI=1S/C27H35N7O3S/c1-27(2)17-33(12-13-38(36,37)32(3)4)15-19-14-20(7-8-22(19)27)31-25-21-9-11-34(16-23(21)29-18-30-25)26-24(35)6-5-10-28-26/h5-8,10,14,18,35H,9,11-13,15-17H2,1-4H3,(H,29,30,31)
• InChIKey: XYEARDUSSUTBSU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide?

The IUPAC name of 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide (CID 143077994) is 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide.

What is the SMILES notation for 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide?

The canonical SMILES for 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCN1Cc2cc(Nc3ncnc4c3CCN(c3ncccc3O)C4)ccc2C(C)(C)C1.

What is the InChIKey of 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide?

The InChIKey is XYEARDUSSUTBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S/c1-27(2)17-33(12-13-38(36,37)32(3)4)15-19-14-20(7-8-22(19)27)31-25-21-9-11-34(16-23(21)29-18-30-25)26-24(35)6-5-10-28-26/h5-8,10,14,18,35H,9,11-13,15-17H2,1-4H3,(H,29,30,31).

What are the key properties of 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide?

2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[7-(3-hydroxy-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 143077994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).