6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine

C26H27N5O5 — CID 137404952

IUPAC6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2COc3cc(Cc4cnn5cc(N6CC(OC)C6)cnc45)cc(OC)c3O2)cn1
InChIInChI=1S/C26H27N5O5/c1-32-20-13-30(14-20)19-11-28-26-18(10-29-31(26)12-19)6-16-7-21(33-2)25-22(8-16)35-15-23(36-25)17-4-5-24(34-3)27-9-17/h4-5,7-12,20,23H,6,13-15H2,1-3H3
InChIKeyVPIFHLQNKLGZDK-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.08
Rot. Bonds7

About 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine

6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 137404952) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine
PubChem CID137404952
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2COc3cc(Cc4cnn5cc(N6CC(OC)C6)cnc45)cc(OC)c3O2)cn1
InChIInChI=1S/C26H27N5O5/c1-32-20-13-30(14-20)19-11-28-26-18(10-29-31(26)12-19)6-16-7-21(33-2)25-22(8-16)35-15-23(36-25)17-4-5-24(34-3)27-9-17/h4-5,7-12,20,23H,6,13-15H2,1-3H3
InChIKeyVPIFHLQNKLGZDK-UHFFFAOYSA-N
XLogP3.08
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine (CID 137404952) is 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine is COc1ccc(C2COc3cc(Cc4cnn5cc(N6CC(OC)C6)cnc45)cc(OC)c3O2)cn1.
What is the InChIKey of 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is VPIFHLQNKLGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-32-20-13-30(14-20)19-11-28-26-18(10-29-31(26)12-19)6-16-7-21(33-2)25-22(8-16)35-15-23(36-25)17-4-5-24(34-3)27-9-17/h4-5,7-12,20,23H,6,13-15H2,1-3H3.
What are the key properties of 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine?
6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 489.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137404952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).