3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine

C23H28N8 — CID 56933328

IUPAC3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine
SMILESCc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)CC3CCCN3C)nc12
InChIInChI=1S/C23H28N8/c1-15-6-4-7-16-10-17(11-31-14-27-20-21(24)25-13-26-23(20)31)22(28-19(15)16)30(3)12-18-8-5-9-29(18)2/h4,6-7,10,13-14,18H,5,8-9,11-12H2,1-3H3,(H2,24,25,26)
InChIKeyVFXTZCPBDJHFLR-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.84
Rot. Bonds5

About 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine

3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine (PubChem CID 56933328) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine
PubChem CID56933328
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine
SMILESCc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)CC3CCCN3C)nc12
InChIInChI=1S/C23H28N8/c1-15-6-4-7-16-10-17(11-31-14-27-20-21(24)25-13-26-23(20)31)22(28-19(15)16)30(3)12-18-8-5-9-29(18)2/h4,6-7,10,13-14,18H,5,8-9,11-12H2,1-3H3,(H2,24,25,26)
InChIKeyVFXTZCPBDJHFLR-UHFFFAOYSA-N
XLogP2.84
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine?
The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine (CID 56933328) is 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine.
What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine?
The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine is Cc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)CC3CCCN3C)nc12.
What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine?
The InChIKey is VFXTZCPBDJHFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-15-6-4-7-16-10-17(11-31-14-27-20-21(24)25-13-26-23(20)31)22(28-19(15)16)30(3)12-18-8-5-9-29(18)2/h4,6-7,10,13-14,18H,5,8-9,11-12H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine?
3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine has a molecular weight of 416.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine is sourced from PubChem (CID 56933328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).