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

C23H29N7O — CID 140830724

IUPAC1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2cc(C)[nH]n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C23H29N7O/c1-6-15(4)30-22-20(25-13-17-11-14(3)27-28-17)12-19(26-21(22)16(5)29-30)18-9-8-10-24-23(18)31-7-2/h8-12,15H,6-7,13H2,1-5H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyOUTHEXWIIRDFDE-HNNXBMFYSA-N
MW419.53 g/mol
LogP4.82
Rot. Bonds8

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

1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine (PubChem CID 140830724) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
PubChem CID140830724
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(NCc2cc(C)[nH]n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C23H29N7O/c1-6-15(4)30-22-20(25-13-17-11-14(3)27-28-17)12-19(26-21(22)16(5)29-30)18-9-8-10-24-23(18)31-7-2/h8-12,15H,6-7,13H2,1-5H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyOUTHEXWIIRDFDE-HNNXBMFYSA-N
XLogP4.82
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine (CID 140830724) is 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine is CCOc1ncccc1-c1cc(NCc2cc(C)[nH]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-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is OUTHEXWIIRDFDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-6-15(4)30-22-20(25-13-17-11-14(3)27-28-17)12-19(26-21(22)16(5)29-30)18-9-8-10-24-23(18)31-7-2/h8-12,15H,6-7,13H2,1-5H3,(H,25,26)(H,27,28)/t15-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine?
1-[(2S)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 419.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 140830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).