5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one

C23H20ClN7O — CID 156809015

IUPAC5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyOBLQJQOSNYVMTK-SFHVURJKSA-N
MW445.91 g/mol
LogP4.51
Rot. Bonds5

About 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one

5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one (PubChem CID 156809015) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
PubChem CID156809015
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyOBLQJQOSNYVMTK-SFHVURJKSA-N
XLogP4.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one (CID 156809015) is 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one is CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The InChIKey is OBLQJQOSNYVMTK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one has a molecular weight of 445.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 156809015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).