N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C30H32FN7O2 — CID 69097656

IUPACN-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(CCN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H32FN7O2/c1-20(27-16-24-23(4-3-5-25(24)31)26(36-27)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-22(39-2)9-7-21/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35)/t20-/m0/s1
InChIKeyUKXRICRVZWLJGZ-FQEVSTJZSA-N
MW541.63 g/mol
LogP4.62
Rot. Bonds9

About N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 69097656) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID69097656
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC NameN-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(CCN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H32FN7O2/c1-20(27-16-24-23(4-3-5-25(24)31)26(36-27)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-22(39-2)9-7-21/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35)/t20-/m0/s1
InChIKeyUKXRICRVZWLJGZ-FQEVSTJZSA-N
XLogP4.62
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

Purmorphamine
CID 5284329
4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
CID 5329413
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335801
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
4-(3,4-dihydroisoquinolin-2(1H)-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 942804
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
Myoseverin B
CID 9912689
2-(4-allyloxyphenyl)-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-8-amine
CID 10117496
N-Cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-amine
CID 10162184
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-7-methoxy-5H-pyrimido[5,4-b]indole
CID 11327691

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 69097656) is N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(CCN5CCOCC5)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is UKXRICRVZWLJGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-20(27-16-24-23(4-3-5-25(24)31)26(36-27)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-22(39-2)9-7-21/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 541.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 69097656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).