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

C44H46Cl2F2N14 — CID 159854110

IUPACN-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCCC2)n1
InChIInChI=1S/C22H22ClF2N7.C22H24ClN7/c1-13(30-21-19-20(27-11-26-19)28-12-29-21)17-9-14-3-2-4-15(23)18(14)16(31-17)5-7-32-8-6-22(24,25)10-32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-5-4-6-16(23)19(15)17(29-18)7-10-30-8-2-3-9-30/h2-4,9,11-13H,5-8,10H2,1H3,(H2,26,27,28,29,30);4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t13-;14-/m00/s1
InChIKeyNQHQUFZJXFNANI-GBLKILIMSA-N
MW879.85 g/mol
LogP8.98
Rot. Bonds12

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

N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 159854110) has the molecular formula C44H46Cl2F2N14 and a molecular weight of 879.85 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID159854110
Molecular FormulaC44H46Cl2F2N14
Molecular Weight879.85 g/mol
Exact Mass878.34
IUPAC NameN-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCCC2)n1
InChIInChI=1S/C22H22ClF2N7.C22H24ClN7/c1-13(30-21-19-20(27-11-26-19)28-12-29-21)17-9-14-3-2-4-15(23)18(14)16(31-17)5-7-32-8-6-22(24,25)10-32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-5-4-6-16(23)19(15)17(29-18)7-10-30-8-2-3-9-30/h2-4,9,11-13H,5-8,10H2,1H3,(H2,26,27,28,29,30);4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t13-;14-/m00/s1
InChIKeyNQHQUFZJXFNANI-GBLKILIMSA-N
XLogP8.98
TPSA165.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.85
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 57399510
QG9Rvl7D9F
CID 156097095
1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46928953
N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 49820999
N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 49821001
N-{1-[5-Chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl}-9H-purin-6-amine
CID 53250854
N-[(1S)-1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329783
N-{1-[4-chloro-6-(2,6-difluoropyridin-4-yl)-5-methylbiphenyl-2-yl]ethyl}-9H-purin-6-amine
CID 57380531
N-[1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707771
N-[(1R)-1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707882
N-[1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707906
N-[(1R)-1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707939

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 159854110) is N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is NQHQUFZJXFNANI-GBLKILIMSA-N. The full InChI is InChI=1S/C22H22ClF2N7.C22H24ClN7/c1-13(30-21-19-20(27-11-26-19)28-12-29-21)17-9-14-3-2-4-15(23)18(14)16(31-17)5-7-32-8-6-22(24,25)10-32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-5-4-6-16(23)19(15)17(29-18)7-10-30-8-2-3-9-30/h2-4,9,11-13H,5-8,10H2,1H3,(H2,26,27,28,29,30);4-6,11-14H,2-3,7-10H2,1H3,(H2,24,25,26,27,28)/t13-;14-/m00/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 879.85 g/mol, XLogP of 8.98, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 159854110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).