5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

C25H27N7O2 — CID 138692690

IUPAC5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1nnccc1-c1cc(NCc2cccc3oc(C)nc23)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C25H27N7O2/c1-6-33-25-18(10-11-27-30-25)19-12-20(24-22(29-19)15(4)31-32(24)14(2)3)26-13-17-8-7-9-21-23(17)28-16(5)34-21/h7-12,14H,6,13H2,1-5H3,(H,26,29)
InChIKeyQLVIOCVYPVUMNY-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.24
Rot. Bonds7

About 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138692690) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID138692690
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1nnccc1-c1cc(NCc2cccc3oc(C)nc23)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C25H27N7O2/c1-6-33-25-18(10-11-27-30-25)19-12-20(24-22(29-19)15(4)31-32(24)14(2)3)26-13-17-8-7-9-21-23(17)28-16(5)34-21/h7-12,14H,6,13H2,1-5H3,(H,26,29)
InChIKeyQLVIOCVYPVUMNY-UHFFFAOYSA-N
XLogP5.24
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 138692690) is 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is CCOc1nnccc1-c1cc(NCc2cccc3oc(C)nc23)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is QLVIOCVYPVUMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-6-33-25-18(10-11-27-30-25)19-12-20(24-22(29-19)15(4)31-32(24)14(2)3)26-13-17-8-7-9-21-23(17)28-16(5)34-21/h7-12,14H,6,13H2,1-5H3,(H,26,29).
What are the key properties of 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 457.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxypyridazin-4-yl)-3-methyl-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138692690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).