2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

C21H22N6O3 — CID 164903207

IUPAC2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCc1cc(-c2ccco2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22N6O3/c1-13-10-15(18-4-3-7-30-18)22-11-16(13)24-20-23-12-17-19(25-20)27(21(28)26(17)2)14-5-8-29-9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,23,24,25)
InChIKeyVYSLGGBCFYMIPF-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.19
Rot. Bonds4

About 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 164903207) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID164903207
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCc1cc(-c2ccco2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22N6O3/c1-13-10-15(18-4-3-7-30-18)22-11-16(13)24-20-23-12-17-19(25-20)27(21(28)26(17)2)14-5-8-29-9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,23,24,25)
InChIKeyVYSLGGBCFYMIPF-UHFFFAOYSA-N
XLogP3.19
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (CID 164903207) is 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is Cc1cc(-c2ccco2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is VYSLGGBCFYMIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-10-15(18-4-3-7-30-18)22-11-16(13)24-20-23-12-17-19(25-20)27(21(28)26(17)2)14-5-8-29-9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 406.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(furan-2-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 164903207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).