N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H24ClN7 — CID 69097668

IUPACN-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H24ClN7/c1-15(26-20-6-8-24-19-7-9-25-30(19)20)18-14-16-4-3-5-17(23)21(16)22(27-18)29-12-10-28(2)11-13-29/h3-9,14-15,26H,10-13H2,1-2H3/t15-/m0/s1
InChIKeyAWFHXUJKXBZKNM-HNNXBMFYSA-N
MW421.94 g/mol
LogP3.86
Rot. Bonds4

About N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69097668) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID69097668
Molecular FormulaC22H24ClN7
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC NameN-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H24ClN7/c1-15(26-20-6-8-24-19-7-9-25-30(19)20)18-14-16-4-3-5-17(23)21(16)22(27-18)29-12-10-28(2)11-13-29/h3-9,14-15,26H,10-13H2,1-2H3/t15-/m0/s1
InChIKeyAWFHXUJKXBZKNM-HNNXBMFYSA-N
XLogP3.86
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 69097668) is N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AWFHXUJKXBZKNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-15(26-20-6-8-24-19-7-9-25-30(19)20)18-14-16-4-3-5-17(23)21(16)22(27-18)29-12-10-28(2)11-13-29/h3-9,14-15,26H,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 421.94 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69097668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).