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

C25H26N6O2 — CID 138692748

IUPACN-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2cccc3ocnc23)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C25H26N6O2/c1-5-32-25-18(9-7-11-26-25)19-12-20(24-22(29-19)16(4)30-31(24)15(2)3)27-13-17-8-6-10-21-23(17)28-14-33-21/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)
InChIKeyIVPWVFJBRNZRTL-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.53
Rot. Bonds7

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

N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138692748) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID138692748
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2cccc3ocnc23)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C25H26N6O2/c1-5-32-25-18(9-7-11-26-25)19-12-20(24-22(29-19)16(4)30-31(24)15(2)3)27-13-17-8-6-10-21-23(17)28-14-33-21/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)
InChIKeyIVPWVFJBRNZRTL-UHFFFAOYSA-N
XLogP5.53
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 138692748) is N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is CCOc1ncccc1-c1cc(NCc2cccc3ocnc23)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is IVPWVFJBRNZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-5-32-25-18(9-7-11-26-25)19-12-20(24-22(29-19)16(4)30-31(24)15(2)3)27-13-17-8-6-10-21-23(17)28-14-33-21/h6-12,14-15H,5,13H2,1-4H3,(H,27,29).
What are the key properties of N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 442.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-4-ylmethyl)-5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).