4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole

C26H28N6O — CID 142594404

IUPAC4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCCc1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(C3CCN(Cc4coc(C)n4)CC3)cc12
InChIInChI=1S/C26H28N6O/c1-3-20-22-12-18(17-7-10-32(11-8-17)14-19-15-33-16(2)29-19)4-5-24(22)30-25(20)21-6-9-27-26-23(21)13-28-31-26/h4-6,9,12-13,15,17,30H,3,7-8,10-11,14H2,1-2H3,(H,27,28,31)
InChIKeyDEGVSXNIEJMOHZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.34
Rot. Bonds5

About 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole

4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole (PubChem CID 142594404) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole
PubChem CID142594404
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCCc1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(C3CCN(Cc4coc(C)n4)CC3)cc12
InChIInChI=1S/C26H28N6O/c1-3-20-22-12-18(17-7-10-32(11-8-17)14-19-15-33-16(2)29-19)4-5-24(22)30-25(20)21-6-9-27-26-23(21)13-28-31-26/h4-6,9,12-13,15,17,30H,3,7-8,10-11,14H2,1-2H3,(H,27,28,31)
InChIKeyDEGVSXNIEJMOHZ-UHFFFAOYSA-N
XLogP5.34
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole (CID 142594404) is 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole is CCc1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(C3CCN(Cc4coc(C)n4)CC3)cc12.
What is the InChIKey of 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole?
The InChIKey is DEGVSXNIEJMOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-3-20-22-12-18(17-7-10-32(11-8-17)14-19-15-33-16(2)29-19)4-5-24(22)30-25(20)21-6-9-27-26-23(21)13-28-31-26/h4-6,9,12-13,15,17,30H,3,7-8,10-11,14H2,1-2H3,(H,27,28,31).
What are the key properties of 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole?
4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole has a molecular weight of 440.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 142594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).