1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone

C30H30ClN7O3 — CID 123484929

IUPAC1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)CN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)15-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)26(21)27(36-24)25(39)16-37-10-12-41-13-11-37/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,32,33,35)/t19-/m0/s1
InChIKeyCNRDHNOTWQXDLV-IBGZPJMESA-N
MW572.07 g/mol
LogP4.77
Rot. Bonds9

About 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone

1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 123484929) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone
PubChem CID123484929
Molecular FormulaC30H30ClN7O3
Molecular Weight572.07 g/mol
Exact Mass571.21
IUPAC Name1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)CN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)15-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)26(21)27(36-24)25(39)16-37-10-12-41-13-11-37/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,32,33,35)/t19-/m0/s1
InChIKeyCNRDHNOTWQXDLV-IBGZPJMESA-N
XLogP4.77
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 69097656
N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693215
N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693216
5-(2-Chloro-5-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
CID 169721767
2-(2-Chloro-6-(quinolin-3-ylamino)-9h-purin-9-yl)-1-(4-methoxyphenyl)ethanone
CID 175666521
8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one
CID 66615529
2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one
CID 66615556
(S)-N-(1-(8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl)ethyl)-9-(4-methoxybenzyl)-9H-purin-6-amine
CID 68747606
N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 68747607
(S)-N-(1-(8-chloro-1-vinylisoquinolin-3-yl)ethyl)-9-(4-methoxybenzyl)-9H-purin-6-amine
CID 68747790
N-[1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 68747793
(S)-9-(4-methoxybenzyl)-N-(1-(8-chloro-1-methylisoquinolin-3-yl)ethyl)-9H-purin-6-amine
CID 68748691

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone (CID 123484929) is 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)CN5CCOCC5)n4)ncnc32)cc1.
What is the InChIKey of 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is CNRDHNOTWQXDLV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)15-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)26(21)27(36-24)25(39)16-37-10-12-41-13-11-37/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,32,33,35)/t19-/m0/s1.
What are the key properties of 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone?
1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 572.07 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 123484929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).