6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

C20H17ClF2N4O3 — CID 139385426

IUPAC6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCOc1cc(OC)c(F)c(-c2nc(N3CC4(COC4)C3)c3cc(Cl)ncc3n2)c1F
InChIInChI=1S/C20H17ClF2N4O3/c1-28-12-4-13(29-2)17(23)15(16(12)22)18-25-11-5-24-14(21)3-10(11)19(26-18)27-6-20(7-27)8-30-9-20/h3-5H,6-9H2,1-2H3
InChIKeyLWHYBYCGLBFXPW-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.48
Rot. Bonds4

About 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 139385426) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID139385426
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC Name6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCOc1cc(OC)c(F)c(-c2nc(N3CC4(COC4)C3)c3cc(Cl)ncc3n2)c1F
InChIInChI=1S/C20H17ClF2N4O3/c1-28-12-4-13(29-2)17(23)15(16(12)22)18-25-11-5-24-14(21)3-10(11)19(26-18)27-6-20(7-27)8-30-9-20/h3-5H,6-9H2,1-2H3
InChIKeyLWHYBYCGLBFXPW-UHFFFAOYSA-N
XLogP3.48
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 139385426) is 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is COc1cc(OC)c(F)c(-c2nc(N3CC4(COC4)C3)c3cc(Cl)ncc3n2)c1F.
What is the InChIKey of 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is LWHYBYCGLBFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-28-12-4-13(29-2)17(23)15(16(12)22)18-25-11-5-24-14(21)3-10(11)19(26-18)27-6-20(7-27)8-30-9-20/h3-5H,6-9H2,1-2H3.
What are the key properties of 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 434.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 139385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).