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

C27H31ClFN7O2 — CID 69081968

IUPACN-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESFC(Cc1c(CCNc2ncnc3c2ncn3C2CCCCO2)ncc2c(Cl)cccc12)N1CCOCC1
InChIInChI=1S/C27H31ClFN7O2/c28-21-5-3-4-18-19(14-23(29)35-9-12-37-13-10-35)22(31-15-20(18)21)7-8-30-26-25-27(33-16-32-26)36(17-34-25)24-6-1-2-11-38-24/h3-5,15-17,23-24H,1-2,6-14H2,(H,30,32,33)
InChIKeyUKLSYBVNHCUGNV-UHFFFAOYSA-N
MW540.04 g/mol
LogP4.55
Rot. Bonds8

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

N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine (PubChem CID 69081968) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 g/mol. Its IUPAC name is N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
PubChem CID69081968
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC NameN-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESFC(Cc1c(CCNc2ncnc3c2ncn3C2CCCCO2)ncc2c(Cl)cccc12)N1CCOCC1
InChIInChI=1S/C27H31ClFN7O2/c28-21-5-3-4-18-19(14-23(29)35-9-12-37-13-10-35)22(31-15-20(18)21)7-8-30-26-25-27(33-16-32-26)36(17-34-25)24-6-1-2-11-38-24/h3-5,15-17,23-24H,1-2,6-14H2,(H,30,32,33)
InChIKeyUKLSYBVNHCUGNV-UHFFFAOYSA-N
XLogP4.55
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 9908658
CID 9908658
CID 155233433
CID 155233433
CID 156073369
CID 156073369
CID 146450444
CID 146450444
CID 163199979
CID 163199979
CID 11226516
CID 11226516
CID 137654653
CID 137654653
CID 137659813
CID 137659813
CID 44578730
CID 44578730
CID 66546705
CID 66546705
CID 66546707
CID 66546707
CID 66546709
CID 66546709

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine (CID 69081968) is N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine is FC(Cc1c(CCNc2ncnc3c2ncn3C2CCCCO2)ncc2c(Cl)cccc12)N1CCOCC1.
What is the InChIKey of N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
The InChIKey is UKLSYBVNHCUGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c28-21-5-3-4-18-19(14-23(29)35-9-12-37-13-10-35)22(31-15-20(18)21)7-8-30-26-25-27(33-16-32-26)36(17-34-25)24-6-1-2-11-38-24/h3-5,15-17,23-24H,1-2,6-14H2,(H,30,32,33).
What are the key properties of N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine?
N-[2-[8-chloro-4-(2-fluoro-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 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-chloro-4-(2-fluoro-2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 69081968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).