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

C23H25ClN6O3S — CID 69097726

IUPACN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C23H25ClN6O3S/c1-15(27-21-6-10-25-20-7-11-26-30(20)21)19-14-16-4-3-5-18(24)22(16)23(28-19)33-17-8-12-29(13-9-17)34(2,31)32/h3-7,10-11,14-15,17,27H,8-9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyALJFSADILOYVPP-HNNXBMFYSA-N
MW501.01 g/mol
LogP3.91
Rot. Bonds6

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

N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69097726) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID69097726
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C23H25ClN6O3S/c1-15(27-21-6-10-25-20-7-11-26-30(20)21)19-14-16-4-3-5-18(24)22(16)23(28-19)33-17-8-12-29(13-9-17)34(2,31)32/h3-7,10-11,14-15,17,27H,8-9,12-13H2,1-2H3/t15-/m0/s1
InChIKeyALJFSADILOYVPP-HNNXBMFYSA-N
XLogP3.91
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 69097726) is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ALJFSADILOYVPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-15(27-21-6-10-25-20-7-11-26-30(20)21)19-14-16-4-3-5-18(24)22(16)23(28-19)33-17-8-12-29(13-9-17)34(2,31)32/h3-7,10-11,14-15,17,27H,8-9,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 501.01 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).