N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C22H24ClN7O — CID 69097706

IUPACN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C22H24ClN7O/c1-14(28-21-19-20(25-12-24-19)26-13-27-21)17-11-15-5-4-6-16(23)18(15)22(29-17)31-10-9-30-7-2-3-8-30/h4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyZROQFBLRVPBCJU-AWEZNQCLSA-N
MW437.94 g/mol
LogP4.20
Rot. Bonds7

About N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 69097706) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID69097706
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC NameN-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1
InChIInChI=1S/C22H24ClN7O/c1-14(28-21-19-20(25-12-24-19)26-13-27-21)17-11-15-5-4-6-16(23)18(15)22(29-17)31-10-9-30-7-2-3-8-30/h4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyZROQFBLRVPBCJU-AWEZNQCLSA-N
XLogP4.20
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
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]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 69097706) is N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCCN2CCCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is ZROQFBLRVPBCJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-14(28-21-19-20(25-12-24-19)26-13-27-21)17-11-15-5-4-6-16(23)18(15)22(29-17)31-10-9-30-7-2-3-8-30/h4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 437.94 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 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]-7H-purin-6-amine is sourced from PubChem (CID 69097706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).