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

C21H16ClN7O — CID 71655831

IUPAC5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyYPMWYFVHFHAVSY-LBPRGKRZSA-N
MW417.86 g/mol
LogP3.88
Rot. Bonds4

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

5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 71655831) has the molecular formula C21H16ClN7O and a molecular weight of 417.86 g/mol. Its IUPAC name is 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID71655831
Molecular FormulaC21H16ClN7O
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyYPMWYFVHFHAVSY-LBPRGKRZSA-N
XLogP3.88
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.88
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)ethyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 71655831) is 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is C[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)ethyl]quinazolin-4-one?
The InChIKey is YPMWYFVHFHAVSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 417.86 g/mol, XLogP of 3.88, 4 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)ethyl]quinazolin-4-one is sourced from PubChem (CID 71655831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).