8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione

C21H25N7O2 — CID 71033660

IUPAC8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione
SMILESCc1cc2ccccc2c(Cn2c(=O)c3[nH]c(N(C)[C@@H](C)CN)nc3n(C)c2=O)n1
InChIInChI=1S/C21H25N7O2/c1-12-9-14-7-5-6-8-15(14)16(23-12)11-28-19(29)17-18(27(4)21(28)30)25-20(24-17)26(3)13(2)10-22/h5-9,13H,10-11,22H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyGHJWDVMTGNMRBU-ZDUSSCGKSA-N
MW407.48 g/mol
LogP1.11
Rot. Bonds5

About 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione

8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione (PubChem CID 71033660) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione
PubChem CID71033660
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione
SMILESCc1cc2ccccc2c(Cn2c(=O)c3[nH]c(N(C)[C@@H](C)CN)nc3n(C)c2=O)n1
InChIInChI=1S/C21H25N7O2/c1-12-9-14-7-5-6-8-15(14)16(23-12)11-28-19(29)17-18(27(4)21(28)30)25-20(24-17)26(3)13(2)10-22/h5-9,13H,10-11,22H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyGHJWDVMTGNMRBU-ZDUSSCGKSA-N
XLogP1.11
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate
CID 69055908
8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 116653474
8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
CID 54426005
2-N-methyl-2-N-(3-methylquinolin-2-yl)propane-1,2-diamine
CID 104556733
1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227
2-methyl-1-(3-methylisoquinolin-1-yl)propan-2-amine
CID 82577228
2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 68973857
3-benzyl-N,N-diethyl-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53097001
(3-methylisoquinolin-1-yl)methanol
CID 82576357
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
3-amino-2-[2-(diethylamino)ethyl]isoquinolin-1-one
CID 43341001

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione?
The IUPAC name of 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione (CID 71033660) is 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione is Cc1cc2ccccc2c(Cn2c(=O)c3[nH]c(N(C)[C@@H](C)CN)nc3n(C)c2=O)n1.
What is the InChIKey of 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione?
The InChIKey is GHJWDVMTGNMRBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-12-9-14-7-5-6-8-15(14)16(23-12)11-28-19(29)17-18(27(4)21(28)30)25-20(24-17)26(3)13(2)10-22/h5-9,13H,10-11,22H2,1-4H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione?
8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione has a molecular weight of 407.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 71033660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).