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

C21H19ClN8O — CID 122517528

IUPAC1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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(-c3cnc4[nH]cc(Cl)c4c3)nc12
InChIInChI=1S/C21H19ClN8O/c1-21(2)20-26-15-18(29-9-11(6-23)10-29)27-16(28-19(15)30(20)3-4-31-21)12-5-13-14(22)8-25-17(13)24-7-12/h5,7-8,11H,3-4,9-10H2,1-2H3,(H,24,25)
InChIKeyICJLYKWYVLKPLY-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.25
Rot. Bonds2

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

1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (PubChem CID 122517528) has the molecular formula C21H19ClN8O and a molecular weight of 434.89 g/mol. Its IUPAC name is 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile
PubChem CID122517528
Molecular FormulaC21H19ClN8O
Molecular Weight434.89 g/mol
Exact Mass434.14
IUPAC Name1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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(-c3cnc4[nH]cc(Cl)c4c3)nc12
InChIInChI=1S/C21H19ClN8O/c1-21(2)20-26-15-18(29-9-11(6-23)10-29)27-16(28-19(15)30(20)3-4-31-21)12-5-13-14(22)8-25-17(13)24-7-12/h5,7-8,11H,3-4,9-10H2,1-2H3,(H,24,25)
InChIKeyICJLYKWYVLKPLY-UHFFFAOYSA-N
XLogP3.25
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile (CID 122517528) is 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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(-c3cnc4[nH]cc(Cl)c4c3)nc12.
What is the InChIKey of 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
The InChIKey is ICJLYKWYVLKPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O/c1-21(2)20-26-15-18(29-9-11(6-23)10-29)27-16(28-19(15)30(20)3-4-31-21)12-5-13-14(22)8-25-17(13)24-7-12/h5,7-8,11H,3-4,9-10H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile?
1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile has a molecular weight of 434.89 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 122517528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).