(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C25H24N6O — CID 23647442

IUPAC(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C25H24N6O/c1-31-9-5-8-24(31)25-21-12-22(28-15-23(21)29-30-25)18-11-20(14-27-13-18)32-16-19(26)10-17-6-3-2-4-7-17/h2-9,11-15,19H,10,16,26H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyHJKLJGCUVOFHPH-IBGZPJMESA-N
MW424.51 g/mol
LogP3.97
Rot. Bonds7

About (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 23647442) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID23647442
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C25H24N6O/c1-31-9-5-8-24(31)25-21-12-22(28-15-23(21)29-30-25)18-11-20(14-27-13-18)32-16-19(26)10-17-6-3-2-4-7-17/h2-9,11-15,19H,10,16,26H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyHJKLJGCUVOFHPH-IBGZPJMESA-N
XLogP3.97
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 23647442) is (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is HJKLJGCUVOFHPH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O/c1-31-9-5-8-24(31)25-21-12-22(28-15-23(21)29-30-25)18-11-20(14-27-13-18)32-16-19(26)10-17-6-3-2-4-7-17/h2-9,11-15,19H,10,16,26H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 424.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[3-(1-methylpyrrol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 23647442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).