8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one

C49H42Cl2N12O2 — CID 139517301

IUPAC8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one
SMILESCC(C)C[C@H](Nc1ncnc2nc(-c3cccc(-n4c([C@@H](Nc5ncnc6nc[nH]c56)C(C)C)cc5cccc(Cl)c5c4=O)c3)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C49H42Cl2N12O2/c1-26(2)19-35(36-21-28-11-9-17-33(50)38(28)48(64)62(36)31-14-6-5-7-15-31)58-46-42-47(57-25-56-46)61-43(60-42)30-13-8-16-32(20-30)63-37(22-29-12-10-18-34(51)39(29)49(63)65)40(27(3)4)59-45-41-44(53-23-52-41)54-24-55-45/h5-18,20-27,35,40H,19H2,1-4H3,(H2,52,53,54,55,59)(H2,56,57,58,60,61)/t35-,40-/m0/s1
InChIKeyMWERCSQQXAXJNJ-HQLCXMBOSA-N
MW901.86 g/mol
LogP10.61
Rot. Bonds12

About 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one (PubChem CID 139517301) has the molecular formula C49H42Cl2N12O2 and a molecular weight of 901.86 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one
PubChem CID139517301
Molecular FormulaC49H42Cl2N12O2
Molecular Weight901.86 g/mol
Exact Mass900.29
IUPAC Name8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one
SMILESCC(C)C[C@H](Nc1ncnc2nc(-c3cccc(-n4c([C@@H](Nc5ncnc6nc[nH]c56)C(C)C)cc5cccc(Cl)c5c4=O)c3)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C49H42Cl2N12O2/c1-26(2)19-35(36-21-28-11-9-17-33(50)38(28)48(64)62(36)31-14-6-5-7-15-31)58-46-42-47(57-25-56-46)61-43(60-42)30-13-8-16-32(20-30)63-37(22-29-12-10-18-34(51)39(29)49(63)65)40(27(3)4)59-45-41-44(53-23-52-41)54-24-55-45/h5-18,20-27,35,40H,19H2,1-4H3,(H2,52,53,54,55,59)(H2,56,57,58,60,61)/t35-,40-/m0/s1
InChIKeyMWERCSQQXAXJNJ-HQLCXMBOSA-N
XLogP10.61
TPSA176.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.86
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one (CID 139517301) is 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one is CC(C)C[C@H](Nc1ncnc2nc(-c3cccc(-n4c([C@@H](Nc5ncnc6nc[nH]c56)C(C)C)cc5cccc(Cl)c5c4=O)c3)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one?
The InChIKey is MWERCSQQXAXJNJ-HQLCXMBOSA-N. The full InChI is InChI=1S/C49H42Cl2N12O2/c1-26(2)19-35(36-21-28-11-9-17-33(50)38(28)48(64)62(36)31-14-6-5-7-15-31)58-46-42-47(57-25-56-46)61-43(60-42)30-13-8-16-32(20-30)63-37(22-29-12-10-18-34(51)39(29)49(63)65)40(27(3)4)59-45-41-44(53-23-52-41)54-24-55-45/h5-18,20-27,35,40H,19H2,1-4H3,(H2,52,53,54,55,59)(H2,56,57,58,60,61)/t35-,40-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one has a molecular weight of 901.86 g/mol, XLogP of 10.61, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[8-[3-[8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-1-oxoisoquinolin-2-yl]phenyl]-7H-purin-6-yl]amino]-3-methylbutyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 139517301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).