8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one

C49H42Cl2N12O2 — CID 126756076

IUPAC8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
SMILESCC(Cc1cc(Cl)c2c(=O)n(-c3ccccc3)c([C@@H](Nc3ncnc4nc[nH]c34)C(C)C)cc2c1)C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C49H42Cl2N12O2/c1-27(2)41(61-47-43-45(55-24-53-43)57-26-59-47)38-22-31-19-29(20-35(51)40(31)49(65)63(38)33-14-8-5-9-15-33)17-28(3)18-36(60-46-42-44(54-23-52-42)56-25-58-46)37-21-30-11-10-16-34(50)39(30)48(64)62(37)32-12-6-4-7-13-32/h4-16,19-28,36,41H,17-18H2,1-3H3,(H2,52,54,56,58,60)(H2,53,55,57,59,61)/t28?,36-,41-/m0/s1
InChIKeyPKEWJEHVFUWEEB-XTVFHETJSA-N
MW901.86 g/mol
LogP10.17
Rot. Bonds13

About 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one

8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one (PubChem CID 126756076) has the molecular formula C49H42Cl2N12O2 and a molecular weight of 901.86 g/mol. Its IUPAC name is 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
PubChem CID126756076
Molecular FormulaC49H42Cl2N12O2
Molecular Weight901.86 g/mol
Exact Mass900.29
IUPAC Name8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
SMILESCC(Cc1cc(Cl)c2c(=O)n(-c3ccccc3)c([C@@H](Nc3ncnc4nc[nH]c34)C(C)C)cc2c1)C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C49H42Cl2N12O2/c1-27(2)41(61-47-43-45(55-24-53-43)57-26-59-47)38-22-31-19-29(20-35(51)40(31)49(65)63(38)33-14-8-5-9-15-33)17-28(3)18-36(60-46-42-44(54-23-52-42)56-25-58-46)37-21-30-11-10-16-34(50)39(30)48(64)62(37)32-12-6-4-7-13-32/h4-16,19-28,36,41H,17-18H2,1-3H3,(H2,52,54,56,58,60)(H2,53,55,57,59,61)/t28?,36-,41-/m0/s1
InChIKeyPKEWJEHVFUWEEB-XTVFHETJSA-N
XLogP10.17
TPSA176.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.86
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one (CID 126756076) is 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one is CC(Cc1cc(Cl)c2c(=O)n(-c3ccccc3)c([C@@H](Nc3ncnc4nc[nH]c34)C(C)C)cc2c1)C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The InChIKey is PKEWJEHVFUWEEB-XTVFHETJSA-N. The full InChI is InChI=1S/C49H42Cl2N12O2/c1-27(2)41(61-47-43-45(55-24-53-43)57-26-59-47)38-22-31-19-29(20-35(51)40(31)49(65)63(38)33-14-8-5-9-15-33)17-28(3)18-36(60-46-42-44(54-23-52-42)56-25-58-46)37-21-30-11-10-16-34(50)39(30)48(64)62(37)32-12-6-4-7-13-32/h4-16,19-28,36,41H,17-18H2,1-3H3,(H2,52,54,56,58,60)(H2,53,55,57,59,61)/t28?,36-,41-/m0/s1.
What are the key properties of 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one has a molecular weight of 901.86 g/mol, XLogP of 10.17, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(4S)-4-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methyl-4-(7H-purin-6-ylamino)butyl]-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 126756076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).