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

N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
US11420970, Example 26
CID 156073369
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146450444
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
CID 163199979
4-[[13-Chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine
CID 11226516
7-chloro-N-[3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propyl]quinolin-4-amine
CID 137654653
7-chloro-N-[2-(2-chloro-6-morpholin-4-ylpurin-9-yl)ethyl]quinolin-4-amine
CID 137659813
9-(3-chloro-2,6-difluorobenzyl)-2-butoxy-N-(pyridin-3-ylmethyl)-9H-purin-6-amine
CID 44578730
{3-[2-(2-Chloro-benzylamino)-pyrimidin-4-yl]-imidazo[1,2-a]pyrazin-8-yl}-(2-morpholin-4-yl-ethyl)-amine
CID 66546705
{3-[2-(3-Chloro-benzylamino)-pyrimidin-4-yl]-imidazo[1,2-a]pyrazin-8-yl}-(2-morpholin-4-yl-ethyl)-amine
CID 66546707
1-(3-chlorophenyl)-N-[6-[8-(2-morpholin-4-ylethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-pyridinyl]propane-1,3-diamine
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).