N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide

C27H28N10O3S — CID 129244454

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide (PubChem CID 129244454) has the molecular formula C27H28N10O3S and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
• PubChem CID: 129244454
• Molecular Formula: C27H28N10O3S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.21
• IUPAC Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
• SMILES: Cc1nnccc1C(=O)NCc1cc2cc(C3=CCN(S(C)(=O)=O)CC3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
• InChI: InChI=1S/C27H28N10O3S/c1-16-22(3-6-33-35-16)27(38)29-12-21-11-19-9-18(17-4-7-37(8-5-17)41(2,39)40)10-20(23(19)34-21)13-36-15-32-24-25(28)30-14-31-26(24)36/h3-4,6,9-11,14-15,34H,5,7-8,12-13H2,1-2H3,(H,29,38)(H2,28,30,31)
• InChIKey: CRKNMQGCHBDXGM-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 177.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?

The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide (CID 129244454) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide.

What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?

The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide is Cc1nnccc1C(=O)NCc1cc2cc(C3=CCN(S(C)(=O)=O)CC3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.

What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?

The InChIKey is CRKNMQGCHBDXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O3S/c1-16-22(3-6-33-35-16)27(38)29-12-21-11-19-9-18(17-4-7-37(8-5-17)41(2,39)40)10-20(23(19)34-21)13-36-15-32-24-25(28)30-14-31-26(24)36/h3-4,6,9-11,14-15,34H,5,7-8,12-13H2,1-2H3,(H,29,38)(H2,28,30,31).

What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide is sourced from PubChem (CID 129244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).