2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid

C28H20ClN7O3 — CID 90232871

IUPAC2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1cc(C(=O)O)ccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20ClN7O3/c1-16(26-35-22-9-5-8-21(29)23(22)27(37)36(26)19-6-3-2-4-7-19)34-25-20(24(30)32-15-33-25)11-10-18-14-17(28(38)39)12-13-31-18/h2-9,12-16H,1H3,(H,38,39)(H3,30,32,33,34)/t16-/m0/s1
InChIKeyDHXUISAETAUSOV-INIZCTEOSA-N
MW537.97 g/mol
LogP4.08
Rot. Bonds5

About 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid

2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid (PubChem CID 90232871) has the molecular formula C28H20ClN7O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid
PubChem CID90232871
Molecular FormulaC28H20ClN7O3
Molecular Weight537.97 g/mol
Exact Mass537.13
IUPAC Name2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1cc(C(=O)O)ccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20ClN7O3/c1-16(26-35-22-9-5-8-21(29)23(22)27(37)36(26)19-6-3-2-4-7-19)34-25-20(24(30)32-15-33-25)11-10-18-14-17(28(38)39)12-13-31-18/h2-9,12-16H,1H3,(H,38,39)(H3,30,32,33,34)/t16-/m0/s1
InChIKeyDHXUISAETAUSOV-INIZCTEOSA-N
XLogP4.08
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid (CID 90232871) is 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid is C[C@H](Nc1ncnc(N)c1C#Cc1cc(C(=O)O)ccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid?
The InChIKey is DHXUISAETAUSOV-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20ClN7O3/c1-16(26-35-22-9-5-8-21(29)23(22)27(37)36(26)19-6-3-2-4-7-19)34-25-20(24(30)32-15-33-25)11-10-18-14-17(28(38)39)12-13-31-18/h2-9,12-16H,1H3,(H,38,39)(H3,30,32,33,34)/t16-/m0/s1.
What are the key properties of 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid?
2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid has a molecular weight of 537.97 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).