2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C28H21ClN6O — CID 86723627

IUPAC2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H21ClN6O/c1-18(33-26-21(25(30)31-17-32-26)16-15-19-9-4-2-5-10-19)27-34-23-14-8-13-22(29)24(23)28(36)35(27)20-11-6-3-7-12-20/h2-14,17-18H,1H3,(H3,30,31,32,33)/t18-/m0/s1
InChIKeyGUENWZOBCBBZGU-SFHVURJKSA-N
MW492.97 g/mol
LogP4.98
Rot. Bonds4

About 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 86723627) has the molecular formula C28H21ClN6O and a molecular weight of 492.97 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
PubChem CID86723627
Molecular FormulaC28H21ClN6O
Molecular Weight492.97 g/mol
Exact Mass492.15
IUPAC Name2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H21ClN6O/c1-18(33-26-21(25(30)31-17-32-26)16-15-19-9-4-2-5-10-19)27-34-23-14-8-13-22(29)24(23)28(36)35(27)20-11-6-3-7-12-20/h2-14,17-18H,1H3,(H3,30,31,32,33)/t18-/m0/s1
InChIKeyGUENWZOBCBBZGU-SFHVURJKSA-N
XLogP4.98
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 86723627) is 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is GUENWZOBCBBZGU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21ClN6O/c1-18(33-26-21(25(30)31-17-32-26)16-15-19-9-4-2-5-10-19)27-34-23-14-8-13-22(29)24(23)28(36)35(27)20-11-6-3-7-12-20/h2-14,17-18H,1H3,(H3,30,31,32,33)/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 492.97 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 86723627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).