N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C27H33N7O3S — CID 168870280

About N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168870280) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 168870280
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12
• InChI: InChI=1S/C27H33N7O3S/c1-5-34(6-2)38(35,36)24-10-8-7-9-21(24)29-26-20-11-13-28-25(20)31-27(32-26)30-22-15-19-17-33(3)14-12-18(19)16-23(22)37-4/h7-11,13,15-16H,5-6,12,14,17H2,1-4H3,(H3,28,29,30,31,32)
• InChIKey: NKOMHAZBZILEQD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 168870280) is N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12.

What is the InChIKey of N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is NKOMHAZBZILEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-5-34(6-2)38(35,36)24-10-8-7-9-21(24)29-26-20-11-13-28-25(20)31-27(32-26)30-22-15-19-17-33(3)14-12-18(19)16-23(22)37-4/h7-11,13,15-16H,5-6,12,14,17H2,1-4H3,(H3,28,29,30,31,32).

What are the key properties of N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 535.67 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168870280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).