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]azetidin-3-ol

C20H20ClN7O2 — CID 122536159

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]azetidin-3-ol
SMILESCC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12
InChIInChI=1S/C20H20ClN7O2/c1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyYGBONFAQIIELTF-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.47
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]azetidin-3-ol

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]azetidin-3-ol (PubChem CID 122536159) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 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]azetidin-3-ol.

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]azetidin-3-ol
PubChem CID122536159
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
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]azetidin-3-ol
SMILESCC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4[nH]cc(Cl)c4c3)nc12
InChIInChI=1S/C20H20ClN7O2/c1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyYGBONFAQIIELTF-UHFFFAOYSA-N
XLogP2.47
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.47
H-Bond Donors ≤ 52
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]azetidin-3-ol 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]azetidin-3-ol?
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]azetidin-3-ol (CID 122536159) 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]azetidin-3-ol.
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]azetidin-3-ol?
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]azetidin-3-ol is CC1(C)OCCn2c1nc1c(N3CC(O)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]azetidin-3-ol?
The InChIKey is YGBONFAQIIELTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-20(2)19-24-14-17(27-8-11(29)9-27)25-15(26-18(14)28(19)3-4-30-20)10-5-12-13(21)7-23-16(12)22-6-10/h5-7,11,29H,3-4,8-9H2,1-2H3,(H,22,23).
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]azetidin-3-ol?
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]azetidin-3-ol has a molecular weight of 425.88 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 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]azetidin-3-ol is sourced from PubChem (CID 122536159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).