2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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

C30H29Cl2N13O2 — CID 158193506

IUPAC2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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
SMILESCC1(C)OCCn2c1nc1c(Cl)nc(Cl)nc12.CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C20H19N9O.C10H10Cl2N4O/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;1-10(2)8-13-5-6(11)14-9(12)15-7(5)16(8)3-4-17-10/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24);3-4H2,1-2H3
InChIKeyGABBHBCOMPCTHQ-UHFFFAOYSA-N
MW674.56 g/mol
LogP4.39
Rot. Bonds2

About 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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

2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 158193506) has the molecular formula C30H29Cl2N13O2 and a molecular weight of 674.56 g/mol. Its IUPAC name is 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 Name2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 CID158193506
Molecular FormulaC30H29Cl2N13O2
Molecular Weight674.56 g/mol
Exact Mass673.19
IUPAC Name2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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
SMILESCC1(C)OCCn2c1nc1c(Cl)nc(Cl)nc12.CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C20H19N9O.C10H10Cl2N4O/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;1-10(2)8-13-5-6(11)14-9(12)15-7(5)16(8)3-4-17-10/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24);3-4H2,1-2H3
InChIKeyGABBHBCOMPCTHQ-UHFFFAOYSA-N
XLogP4.39
TPSA174.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 158193506) is 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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(Cl)nc(Cl)nc12.CC1(C)OCCn2c1nc1c(N3CC(C#N)C3)nc(-c3cnc4nc[nH]c4c3)nc12.
What is the InChIKey of 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 GABBHBCOMPCTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O.C10H10Cl2N4O/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;1-10(2)8-13-5-6(11)14-9(12)15-7(5)16(8)3-4-17-10/h5,7,10-11H,3-4,8-9H2,1-2H3,(H,22,23,24);3-4H2,1-2H3.
What are the key properties of 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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?
2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 674.56 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine;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 158193506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).