1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

C20H19N9O — CID 122517504

IUPAC1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C20H19N9O/c1-20(2)19-25-14-17(28-8-11(6-21)9-28)26-15(27-18(14)29(19)3-4-30-20)12-5-13-16(22-7-12)24-10-23-13/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24)
InChIKeyHLTQWQDRHUPNNC-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.99
Rot. Bonds2

About 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile

1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (PubChem CID 122517504) has the molecular formula C20H19N9O and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
PubChem CID122517504
Molecular FormulaC20H19N9O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C20H19N9O/c1-20(2)19-25-14-17(28-8-11(6-21)9-28)26-15(27-18(14)29(19)3-4-30-20)12-5-13-16(22-7-12)24-10-23-13/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24)
InChIKeyHLTQWQDRHUPNNC-UHFFFAOYSA-N
XLogP1.99
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (CID 122517504) is 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12.
What is the InChIKey of 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The InChIKey is HLTQWQDRHUPNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O/c1-20(2)19-25-14-17(28-8-11(6-21)9-28)26-15(27-18(14)29(19)3-4-30-20)12-5-13-16(22-7-12)24-10-23-13/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile has a molecular weight of 401.43 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 122517504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).