N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine

C23H25ClN6O — CID 69097733

IUPACN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
SMILESC[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16(27-19-7-8-26-30-12-9-25-22(19)30)20-15-17-5-4-6-18(24)21(17)23(28-20)31-14-13-29-10-2-3-11-29/h4-9,12,15-16,27H,2-3,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyZGELJPYARUCUQZ-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]imidazo[1,2-b]pyridazin-8-amine

N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 69097733) 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]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID69097733
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]imidazo[1,2-b]pyridazin-8-amine
SMILESC[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16(27-19-7-8-26-30-12-9-25-22(19)30)20-15-17-5-4-6-18(24)21(17)23(28-20)31-14-13-29-10-2-3-11-29/h4-9,12,15-16,27H,2-3,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyZGELJPYARUCUQZ-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]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine (CID 69097733) is N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine is C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is ZGELJPYARUCUQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16(27-19-7-8-26-30-12-9-25-22(19)30)20-15-17-5-4-6-18(24)21(17)23(28-20)31-14-13-29-10-2-3-11-29/h4-9,12,15-16,27H,2-3,10-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine?
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-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]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 69097733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).