N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

C23H25ClN6O — CID 69097674

IUPACN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(28-19)31-14-13-29-11-2-3-12-29/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1
InChIKeyDDKXTXUMGTXWCX-INIZCTEOSA-N
MW436.95 g/mol
LogP4.58
Rot. Bonds7

About N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69097674) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID69097674
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC NameN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(28-19)31-14-13-29-11-2-3-12-29/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1
InChIKeyDDKXTXUMGTXWCX-INIZCTEOSA-N
XLogP4.58
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.58
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-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 69097674) is N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DDKXTXUMGTXWCX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(28-19)31-14-13-29-11-2-3-12-29/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 436.95 g/mol, XLogP of 4.58, 7 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-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69097674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).