N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine

C63H58Cl3F2N21 — CID 158086957

IUPACN-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(-c2cccnc2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC2)n1
InChIInChI=1S/C21H20ClF2N7.C21H16ClN7.C21H22ClN7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)16-7-13-3-2-4-14(22)17(13)15(30-16)5-6-31-8-21(23,24)9-31;1-12(28-21-19-20(25-10-24-19)26-11-27-21)16-8-13-4-2-6-15(22)17(13)18(29-16)14-5-3-7-23-9-14;1-13(27-21-19-20(24-11-23-19)25-12-26-21)17-10-14-4-2-5-15(22)18(14)16(28-17)6-9-29-7-3-8-29/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H2,24,25,26,27,28);2,4-5,10-13H,3,6-9H2,1H3,(H2,23,24,25,26,27)/t2*12-;13-/m000/s1
InChIKeyFNPZNHRXYSFWDV-VVMGOKPASA-N
MW1253.66 g/mol
LogP12.99
Rot. Bonds16

About N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine

N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 158086957) has the molecular formula C63H58Cl3F2N21 and a molecular weight of 1253.66 g/mol. Its IUPAC name is N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID158086957
Molecular FormulaC63H58Cl3F2N21
Molecular Weight1253.66 g/mol
Exact Mass1251.42
IUPAC NameN-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(-c2cccnc2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC2)n1
InChIInChI=1S/C21H20ClF2N7.C21H16ClN7.C21H22ClN7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)16-7-13-3-2-4-14(22)17(13)15(30-16)5-6-31-8-21(23,24)9-31;1-12(28-21-19-20(25-10-24-19)26-11-27-21)16-8-13-4-2-6-15(22)17(13)18(29-16)14-5-3-7-23-9-14;1-13(27-21-19-20(24-11-23-19)25-12-26-21)17-10-14-4-2-5-15(22)18(14)16(28-17)6-9-29-7-3-8-29/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H2,24,25,26,27,28);2,4-5,10-13H,3,6-9H2,1H3,(H2,23,24,25,26,27)/t2*12-;13-/m000/s1
InChIKeyFNPZNHRXYSFWDV-VVMGOKPASA-N
XLogP12.99
TPSA257.51 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.66
LogP ≤ 512.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine (CID 158086957) is N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(-c2cccnc2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCC2)n1.
What is the InChIKey of N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is FNPZNHRXYSFWDV-VVMGOKPASA-N. The full InChI is InChI=1S/C21H20ClF2N7.C21H16ClN7.C21H22ClN7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)16-7-13-3-2-4-14(22)17(13)15(30-16)5-6-31-8-21(23,24)9-31;1-12(28-21-19-20(25-10-24-19)26-11-27-21)16-8-13-4-2-6-15(22)17(13)18(29-16)14-5-3-7-23-9-14;1-13(27-21-19-20(24-11-23-19)25-12-26-21)17-10-14-4-2-5-15(22)18(14)16(28-17)6-9-29-7-3-8-29/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H2,24,25,26,27,28);2,4-5,10-13H,3,6-9H2,1H3,(H2,23,24,25,26,27)/t2*12-;13-/m000/s1.
What are the key properties of N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 1253.66 g/mol, XLogP of 12.99, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[2-(azetidin-1-yl)ethyl]-8-chloroisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoroazetidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(8-chloro-1-pyridin-3-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 158086957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).