2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine

C27H31ClFN7O2 — CID 140580967

IUPAC2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESC[C@H](c1nc(N)c2ncn(C3CCCCO3)c2n1)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F
InChIInChI=1S/C27H31ClFN7O2/c1-16(26-33-25(30)24-27(34-26)36(15-31-24)20-7-2-3-12-38-20)23-22(29)17-5-4-6-18(28)21(17)19(32-23)8-9-35-10-13-37-14-11-35/h4-6,15-16,20H,2-3,7-14H2,1H3,(H2,30,33,34)/t16-,20?/m0/s1
InChIKeyZBWKTGPXFKRLMG-DJZRFWRSSA-N
MW540.04 g/mol
LogP4.47
Rot. Bonds6

About 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine

2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine (PubChem CID 140580967) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
PubChem CID140580967
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC Name2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESC[C@H](c1nc(N)c2ncn(C3CCCCO3)c2n1)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F
InChIInChI=1S/C27H31ClFN7O2/c1-16(26-33-25(30)24-27(34-26)36(15-31-24)20-7-2-3-12-38-20)23-22(29)17-5-4-6-18(28)21(17)19(32-23)8-9-35-10-13-37-14-11-35/h4-6,15-16,20H,2-3,7-14H2,1H3,(H2,30,33,34)/t16-,20?/m0/s1
InChIKeyZBWKTGPXFKRLMG-DJZRFWRSSA-N
XLogP4.47
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine (CID 140580967) is 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine is C[C@H](c1nc(N)c2ncn(C3CCCCO3)c2n1)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F.
What is the InChIKey of 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The InChIKey is ZBWKTGPXFKRLMG-DJZRFWRSSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-16(26-33-25(30)24-27(34-26)36(15-31-24)20-7-2-3-12-38-20)23-22(29)17-5-4-6-18(28)21(17)19(32-23)8-9-35-10-13-37-14-11-35/h4-6,15-16,20H,2-3,7-14H2,1H3,(H2,30,33,34)/t16-,20?/m0/s1.
What are the key properties of 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine has a molecular weight of 540.04 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 140580967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).