2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile

C21H23N9O2 — CID 71033681

IUPAC2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile
SMILESCCn1c(N(C)CCN)nc2c1c(=O)n(Cc1nc(C#N)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C21H23N9O2/c1-4-29-17-18(26-20(29)27(2)10-9-22)28(3)21(32)30(19(17)31)12-16-24-14-8-6-5-7-13(14)15(11-23)25-16/h5-8H,4,9-10,12,22H2,1-3H3
InChIKeyAZDOOHYHKOPOEH-UHFFFAOYSA-N
MW433.48 g/mol
LogP0.17
Rot. Bonds6

About 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile

2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile (PubChem CID 71033681) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile
PubChem CID71033681
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile
SMILESCCn1c(N(C)CCN)nc2c1c(=O)n(Cc1nc(C#N)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C21H23N9O2/c1-4-29-17-18(26-20(29)27(2)10-9-22)28(3)21(32)30(19(17)31)12-16-24-14-8-6-5-7-13(14)15(11-23)25-16/h5-8H,4,9-10,12,22H2,1-3H3
InChIKeyAZDOOHYHKOPOEH-UHFFFAOYSA-N
XLogP0.17
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile with MolForge

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Related Compounds

8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 167231961
7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 139025539
6-[[8-[2-aminopropyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyridine-3-carbonitrile
CID 67819424
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
3-ethyl-4-oxoquinazoline-2-carbonitrile
CID 10655605
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 164988788
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile?
The IUPAC name of 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile (CID 71033681) is 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile.
What is the SMILES notation for 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile?
The canonical SMILES for 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile is CCn1c(N(C)CCN)nc2c1c(=O)n(Cc1nc(C#N)c3ccccc3n1)c(=O)n2C.
What is the InChIKey of 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile?
The InChIKey is AZDOOHYHKOPOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-4-29-17-18(26-20(29)27(2)10-9-22)28(3)21(32)30(19(17)31)12-16-24-14-8-6-5-7-13(14)15(11-23)25-16/h5-8H,4,9-10,12,22H2,1-3H3.
What are the key properties of 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile?
2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[2-aminoethyl(methyl)amino]-7-ethyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazoline-4-carbonitrile is sourced from PubChem (CID 71033681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).