2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

C23H25ClN8O2 — CID 69097650

IUPAC2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C23H25ClN8O2/c1-14(29-22-20-21(26-12-25-20)27-13-28-22)17-10-15-4-3-5-16(24)19(15)23(30-17)34-11-18(33)32-8-6-31(2)7-9-32/h3-5,10,12-14H,6-9,11H2,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyPSSUZWYUFYHWAC-AWEZNQCLSA-N
MW480.96 g/mol
LogP2.88
Rot. Bonds6

About 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 69097650) has the molecular formula C23H25ClN8O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID69097650
Molecular FormulaC23H25ClN8O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C23H25ClN8O2/c1-14(29-22-20-21(26-12-25-20)27-13-28-22)17-10-15-4-3-5-16(24)19(15)23(30-17)34-11-18(33)32-8-6-31(2)7-9-32/h3-5,10,12-14H,6-9,11H2,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyPSSUZWYUFYHWAC-AWEZNQCLSA-N
XLogP2.88
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (CID 69097650) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCN(C)CC2)n1.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PSSUZWYUFYHWAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25ClN8O2/c1-14(29-22-20-21(26-12-25-20)27-13-28-22)17-10-15-4-3-5-16(24)19(15)23(30-17)34-11-18(33)32-8-6-31(2)7-9-32/h3-5,10,12-14H,6-9,11H2,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1.
What are the key properties of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 480.96 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 69097650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).