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

C21H23FN8O — CID 138692741

IUPAC5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1nnccc1-c1cc(NCc2ncc(F)cn2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C21H23FN8O/c1-5-31-21-15(6-7-26-28-21)16-8-17(23-11-18-24-9-14(22)10-25-18)20-19(27-16)13(4)29-30(20)12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,27)
InChIKeyAIKXKABMMRXBQU-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.72
Rot. Bonds7

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

5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138692741) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID138692741
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1nnccc1-c1cc(NCc2ncc(F)cn2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C21H23FN8O/c1-5-31-21-15(6-7-26-28-21)16-8-17(23-11-18-24-9-14(22)10-25-18)20-19(27-16)13(4)29-30(20)12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,27)
InChIKeyAIKXKABMMRXBQU-UHFFFAOYSA-N
XLogP3.72
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 138692741) is 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is CCOc1nnccc1-c1cc(NCc2ncc(F)cn2)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is AIKXKABMMRXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-5-31-21-15(6-7-26-28-21)16-8-17(23-11-18-24-9-14(22)10-25-18)20-19(27-16)13(4)29-30(20)12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,27).
What are the key properties of 5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
5-(3-ethoxypyridazin-4-yl)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 422.47 g/mol, XLogP of 3.72, 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)-N-[(5-fluoropyrimidin-2-yl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138692741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).