1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine

C22H28N8O — CID 140830695

IUPAC1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2ncn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C22H28N8O/c1-6-14(3)30-21-18(24-12-19-25-13-29(5)28-19)11-17(26-20(21)15(4)27-30)16-9-8-10-23-22(16)31-7-2/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26)/t14-/m0/s1
InChIKeyRANZHWURGHEKDD-AWEZNQCLSA-N
MW420.52 g/mol
LogP3.91
Rot. Bonds8

About 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine

1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine (PubChem CID 140830695) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
PubChem CID140830695
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2ncn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C22H28N8O/c1-6-14(3)30-21-18(24-12-19-25-13-29(5)28-19)11-17(26-20(21)15(4)27-30)16-9-8-10-23-22(16)31-7-2/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26)/t14-/m0/s1
InChIKeyRANZHWURGHEKDD-AWEZNQCLSA-N
XLogP3.91
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine (CID 140830695) is 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine is CCOc1ncccc1-c1cc(NCc2ncn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is RANZHWURGHEKDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N8O/c1-6-14(3)30-21-18(24-12-19-25-13-29(5)28-19)11-17(26-20(21)15(4)27-30)16-9-8-10-23-22(16)31-7-2/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26)/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 420.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 140830695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).