N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine

C23H21N9 — CID 134191676

IUPACN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine
SMILESc1cnc(N2CCN(c3nccc4cc(Nc5n[nH]c6cccnc56)ccc34)CC2)nc1
InChIInChI=1S/C23H21N9/c1-3-19-20(24-7-1)21(30-29-19)28-17-4-5-18-16(15-17)6-10-25-22(18)31-11-13-32(14-12-31)23-26-8-2-9-27-23/h1-10,15H,11-14H2,(H2,28,29,30)
InChIKeyZZNYYNFIOGQSLC-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.37
Rot. Bonds4

About N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine

N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine (PubChem CID 134191676) has the molecular formula C23H21N9 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine.

Molecular Properties

Compound NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine
PubChem CID134191676
Molecular FormulaC23H21N9
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine
SMILESc1cnc(N2CCN(c3nccc4cc(Nc5n[nH]c6cccnc56)ccc34)CC2)nc1
InChIInChI=1S/C23H21N9/c1-3-19-20(24-7-1)21(30-29-19)28-17-4-5-18-16(15-17)6-10-25-22(18)31-11-13-32(14-12-31)23-26-8-2-9-27-23/h1-10,15H,11-14H2,(H2,28,29,30)
InChIKeyZZNYYNFIOGQSLC-UHFFFAOYSA-N
XLogP3.37
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine?
The IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine (CID 134191676) is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine.
What is the SMILES notation for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine?
The canonical SMILES for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine is c1cnc(N2CCN(c3nccc4cc(Nc5n[nH]c6cccnc56)ccc34)CC2)nc1.
What is the InChIKey of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine?
The InChIKey is ZZNYYNFIOGQSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9/c1-3-19-20(24-7-1)21(30-29-19)28-17-4-5-18-16(15-17)6-10-25-22(18)31-11-13-32(14-12-31)23-26-8-2-9-27-23/h1-10,15H,11-14H2,(H2,28,29,30).
What are the key properties of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine?
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine has a molecular weight of 423.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-6-amine is sourced from PubChem (CID 134191676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).