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

C30H30ClN7O3 — CID 68749417

IUPAC2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CC(=O)N5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)16-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)27(21)25(36-24)15-26(39)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
InChIKeyGPPZWQHTYHUASV-IBGZPJMESA-N
MW572.07 g/mol
LogP4.66
Rot. Bonds8

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

2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 68749417) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone
PubChem CID68749417
Molecular FormulaC30H30ClN7O3
Molecular Weight572.07 g/mol
Exact Mass571.21
IUPAC Name2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CC(=O)N5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)16-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)27(21)25(36-24)15-26(39)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
InChIKeyGPPZWQHTYHUASV-IBGZPJMESA-N
XLogP4.66
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone (CID 68749417) is 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CC(=O)N5CCOCC5)n4)ncnc32)cc1.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is GPPZWQHTYHUASV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19(35-29-28-30(33-17-32-29)38(18-34-28)16-20-6-8-22(40-2)9-7-20)24-14-21-4-3-5-23(31)27(21)25(36-24)15-26(39)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 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone?
2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 572.07 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 68749417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).