(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H26FN3O5S — CID 56591206

IUPAC(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c(-c4ccc(CO)cc4F)csc23)CC1
InChIInChI=1S/C25H26FN3O5S/c1-25(4-5-25)34-24(31)29-7-15-10-32-11-16(8-29)21(15)33-23-22-20(27-13-28-23)18(12-35-22)17-3-2-14(9-30)6-19(17)26/h2-3,6,12-13,15-16,21,30H,4-5,7-11H2,1H3
InChIKeyXYQVINLUPCXXOE-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.00
Rot. Bonds5

About (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 56591206) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID56591206
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c(-c4ccc(CO)cc4F)csc23)CC1
InChIInChI=1S/C25H26FN3O5S/c1-25(4-5-25)34-24(31)29-7-15-10-32-11-16(8-29)21(15)33-23-22-20(27-13-28-23)18(12-35-22)17-3-2-14(9-30)6-19(17)26/h2-3,6,12-13,15-16,21,30H,4-5,7-11H2,1H3
InChIKeyXYQVINLUPCXXOE-UHFFFAOYSA-N
XLogP4.00
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 56591206) is (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c(-c4ccc(CO)cc4F)csc23)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is XYQVINLUPCXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-25(4-5-25)34-24(31)29-7-15-10-32-11-16(8-29)21(15)33-23-22-20(27-13-28-23)18(12-35-22)17-3-2-14(9-30)6-19(17)26/h2-3,6,12-13,15-16,21,30H,4-5,7-11H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 56591206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).