3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C30H34N8 — CID 137042180

IUPAC3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H34N8/c1-36-10-12-38(13-11-36)28-7-5-6-26-24(28)16-27(33-26)29-25-15-23(19-32-30(25)35-34-29)22-14-21(17-31-18-22)20-37-8-3-2-4-9-37/h5-7,14-19,33H,2-4,8-13,20H2,1H3,(H,32,34,35)
InChIKeyNVOPVVPIJCRQQC-UHFFFAOYSA-N
MW506.66 g/mol
LogP4.91
Rot. Bonds5

About 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137042180) has the molecular formula C30H34N8 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID137042180
Molecular FormulaC30H34N8
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H34N8/c1-36-10-12-38(13-11-36)28-7-5-6-26-24(28)16-27(33-26)29-25-15-23(19-32-30(25)35-34-29)22-14-21(17-31-18-22)20-37-8-3-2-4-9-37/h5-7,14-19,33H,2-4,8-13,20H2,1H3,(H,32,34,35)
InChIKeyNVOPVVPIJCRQQC-UHFFFAOYSA-N
XLogP4.91
TPSA79.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 137042180) is 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is NVOPVVPIJCRQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8/c1-36-10-12-38(13-11-36)28-7-5-6-26-24(28)16-27(33-26)29-25-15-23(19-32-30(25)35-34-29)22-14-21(17-31-18-22)20-37-8-3-2-4-9-37/h5-7,14-19,33H,2-4,8-13,20H2,1H3,(H,32,34,35).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 506.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137042180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).