N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide

C30H26F2N8O — CID 129244629

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide (PubChem CID 129244629) has the molecular formula C30H26F2N8O and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide
• PubChem CID: 129244629
• Molecular Formula: C30H26F2N8O
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide
• SMILES: Cc1cc(C#N)ccc1C(=O)NCc1cc2cc(C3=CCC(F)(F)CC3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
• InChI: InChI=1S/C30H26F2N8O/c1-17-8-18(12-33)2-3-24(17)29(41)35-13-23-11-21-9-20(19-4-6-30(31,32)7-5-19)10-22(25(21)39-23)14-40-16-38-26-27(34)36-15-37-28(26)40/h2-4,8-11,15-16,39H,5-7,13-14H2,1H3,(H,35,41)(H2,34,36,37)
• InChIKey: AMMKHDFEBQGMGO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 138.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide?

The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide (CID 129244629) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide.

What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide?

The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide is Cc1cc(C#N)ccc1C(=O)NCc1cc2cc(C3=CCC(F)(F)CC3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.

What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide?

The InChIKey is AMMKHDFEBQGMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O/c1-17-8-18(12-33)2-3-24(17)29(41)35-13-23-11-21-9-20(19-4-6-30(31,32)7-5-19)10-22(25(21)39-23)14-40-16-38-26-27(34)36-15-37-28(26)40/h2-4,8-11,15-16,39H,5-7,13-14H2,1H3,(H,35,41)(H2,34,36,37).

What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide?

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide has a molecular weight of 552.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide is sourced from PubChem (CID 129244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).