7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one

C20H21N7O2 — CID 146275580

IUPAC7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)
InChIKeyUPVUNETUEQQLTD-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.48
Rot. Bonds3

About 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one

7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one (PubChem CID 146275580) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
PubChem CID146275580
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)
InChIKeyUPVUNETUEQQLTD-UHFFFAOYSA-N
XLogP2.48
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one (CID 146275580) is 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one is Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The InChIKey is UPVUNETUEQQLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25).
What are the key properties of 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one has a molecular weight of 391.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 146275580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).