bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate

C44H36Cl2N12O — CID 131715566

IUPACbis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate
SMILESClc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.Clc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.O
InChIInChI=1S/2C22H17ClN6.H2O/c2*23-15-6-7-17-20(12-15)27-19(8-9-25-21-13-24-10-11-26-21)18-14-29(28-22(17)18)16-4-2-1-3-5-16;/h2*1-7,10-14H,8-9H2,(H,25,26);1H2
InChIKeyACGFEVFOSZBMIP-UHFFFAOYSA-N
MW819.76 g/mol
LogP8.52
Rot. Bonds10

About bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate

bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate (PubChem CID 131715566) has the molecular formula C44H36Cl2N12O and a molecular weight of 819.76 g/mol. Its IUPAC name is bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate.

Molecular Properties

Compound Namebis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate
PubChem CID131715566
Molecular FormulaC44H36Cl2N12O
Molecular Weight819.76 g/mol
Exact Mass818.25
IUPAC Namebis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate
SMILESClc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.Clc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.O
InChIInChI=1S/2C22H17ClN6.H2O/c2*23-15-6-7-17-20(12-15)27-19(8-9-25-21-13-24-10-11-26-21)18-14-29(28-22(17)18)16-4-2-1-3-5-16;/h2*1-7,10-14H,8-9H2,(H,25,26);1H2
InChIKeyACGFEVFOSZBMIP-UHFFFAOYSA-N
XLogP8.52
TPSA168.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.76
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(1-(1-((2-Chloro-6-methylpyridin-4-yl)methyl)-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11422298
7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
N-[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-amine
CID 149105410
(S)-1-(3-chloro-6-(6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-2-yl)piperidin-3-amine
CID 72715541
6-(6-Chloropyrazin-2-yl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 89914614
(8-Chloro-2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-yl)-cyclohexyl-amine
CID 10547577
[2-(4-Chloro-phenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl]-cyclohexyl-amine
CID 10571608
7-chloro-N-[3-[2-chloro-6-(4-phenylpiperazin-1-yl)purin-9-yl]propyl]quinolin-4-amine
CID 137635657
7-chloro-N-[2-(2-chloro-6-piperidin-1-ylpurin-9-yl)ethyl]quinolin-4-amine
CID 137635958
7-chloro-N-[2-[2-chloro-6-(4-ethylpiperazin-1-yl)purin-9-yl]ethyl]quinolin-4-amine
CID 137638122
7-chloro-N-[3-[2-chloro-6-(4-methylpiperazin-1-yl)purin-9-yl]propyl]quinolin-4-amine
CID 137638746
7-chloro-N-[3-[2-chloro-6-(4-ethylpiperazin-1-yl)purin-9-yl]propyl]quinolin-4-amine
CID 137644753

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate?
The IUPAC name of bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate (CID 131715566) is bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate.
What is the SMILES notation for bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate?
The canonical SMILES for bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate is Clc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.Clc1ccc2c(c1)nc(CCNc1cnccn1)c1cn(-c3ccccc3)nc12.O.
What is the InChIKey of bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate?
The InChIKey is ACGFEVFOSZBMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17ClN6.H2O/c2*23-15-6-7-17-20(12-15)27-19(8-9-25-21-13-24-10-11-26-21)18-14-29(28-22(17)18)16-4-2-1-3-5-16;/h2*1-7,10-14H,8-9H2,(H,25,26);1H2.
What are the key properties of bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate?
bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate has a molecular weight of 819.76 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethyl]pyrazin-2-amine);hydrate is sourced from PubChem (CID 131715566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).