4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile

C21H20N8O3 — CID 162717767

IUPAC4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2nccc(=O)n2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C
InChIInChI=1S/C21H20N8O3/c1-13-9-16-23-6-3-17(30)28(16)11-14(13)25-19-24-10-15-18(26-19)29(20(31)27(15)2)21(12-22)4-7-32-8-5-21/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,24,25,26)
InChIKeyDYQIXVVLGIBCQK-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.22
Rot. Bonds3

About 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile

4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (PubChem CID 162717767) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
PubChem CID162717767
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2nccc(=O)n2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C
InChIInChI=1S/C21H20N8O3/c1-13-9-16-23-6-3-17(30)28(16)11-14(13)25-19-24-10-15-18(26-19)29(20(31)27(15)2)21(12-22)4-7-32-8-5-21/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,24,25,26)
InChIKeyDYQIXVVLGIBCQK-UHFFFAOYSA-N
XLogP1.22
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
CID 175866887
4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
CID 172715716
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carboxamide
CID 162680352
2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
CID 176845877
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576529
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxo-1-adamantyl)purin-8-one
CID 156571209
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxaspiro[2.5]octan-7-yl)purin-8-one
CID 164544811
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108

Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (CID 162717767) is 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is Cc1cc2nccc(=O)n2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C.
What is the InChIKey of 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The InChIKey is DYQIXVVLGIBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-13-9-16-23-6-3-17(30)28(16)11-14(13)25-19-24-10-15-18(26-19)29(20(31)27(15)2)21(12-22)4-7-32-8-5-21/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile has a molecular weight of 432.44 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is sourced from PubChem (CID 162717767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).