(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine

C23H30N8 — CID 71267892

IUPAC(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine
SMILESCCN/C=C(\C=N\C)c1cc2c(-c3cccc(N4CCC[C@H](NC)C4)n3)n[nH]c2cn1
InChIInChI=1S/C23H30N8/c1-4-26-13-16(12-24-2)20-11-18-21(14-27-20)29-30-23(18)19-8-5-9-22(28-19)31-10-6-7-17(15-31)25-3/h5,8-9,11-14,17,25-26H,4,6-7,10,15H2,1-3H3,(H,29,30)/b16-13+,24-12+/t17-/m0/s1
InChIKeyTXLRIYKHVCQZPH-KNIUTMOISA-N
MW418.55 g/mol
LogP2.86
Rot. Bonds7

About (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine

(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine (PubChem CID 71267892) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine
PubChem CID71267892
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine
SMILESCCN/C=C(\C=N\C)c1cc2c(-c3cccc(N4CCC[C@H](NC)C4)n3)n[nH]c2cn1
InChIInChI=1S/C23H30N8/c1-4-26-13-16(12-24-2)20-11-18-21(14-27-20)29-30-23(18)19-8-5-9-22(28-19)31-10-6-7-17(15-31)25-3/h5,8-9,11-14,17,25-26H,4,6-7,10,15H2,1-3H3,(H,29,30)/b16-13+,24-12+/t17-/m0/s1
InChIKeyTXLRIYKHVCQZPH-KNIUTMOISA-N
XLogP2.86
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine?
The IUPAC name of (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine (CID 71267892) is (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine?
The canonical SMILES for (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine is CCN/C=C(\C=N\C)c1cc2c(-c3cccc(N4CCC[C@H](NC)C4)n3)n[nH]c2cn1.
What is the InChIKey of (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine?
The InChIKey is TXLRIYKHVCQZPH-KNIUTMOISA-N. The full InChI is InChI=1S/C23H30N8/c1-4-26-13-16(12-24-2)20-11-18-21(14-27-20)29-30-23(18)19-8-5-9-22(28-19)31-10-6-7-17(15-31)25-3/h5,8-9,11-14,17,25-26H,4,6-7,10,15H2,1-3H3,(H,29,30)/b16-13+,24-12+/t17-/m0/s1.
What are the key properties of (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine?
(3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine has a molecular weight of 418.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[5-[(E)-1-(ethylamino)-3-methyliminoprop-1-en-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 71267892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).