5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one

C23H20ClN7O — CID 164628240

IUPAC5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
SMILESCCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-2-7-17(29-21-19-20(26-12-25-19)27-13-28-21)22-30-16-11-6-10-15(24)18(16)23(32)31(22)14-8-4-3-5-9-14/h3-6,8-13,17H,2,7H2,1H3,(H2,25,26,27,28,29)/t17-/m0/s1
InChIKeyQKDLMWZHWDLIHJ-KRWDZBQOSA-N
MW445.91 g/mol
LogP4.66
Rot. Bonds6

About 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one

5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one (PubChem CID 164628240) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
PubChem CID164628240
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
SMILESCCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-2-7-17(29-21-19-20(26-12-25-19)27-13-28-21)22-30-16-11-6-10-15(24)18(16)23(32)31(22)14-8-4-3-5-9-14/h3-6,8-13,17H,2,7H2,1H3,(H2,25,26,27,28,29)/t17-/m0/s1
InChIKeyQKDLMWZHWDLIHJ-KRWDZBQOSA-N
XLogP4.66
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one (CID 164628240) is 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one is CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one?
The InChIKey is QKDLMWZHWDLIHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-2-7-17(29-21-19-20(26-12-25-19)27-13-28-21)22-30-16-11-6-10-15(24)18(16)23(32)31(22)14-8-4-3-5-9-14/h3-6,8-13,17H,2,7H2,1H3,(H2,25,26,27,28,29)/t17-/m0/s1.
What are the key properties of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one?
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one has a molecular weight of 445.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one is sourced from PubChem (CID 164628240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).