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

C31H26ClN7O3 — CID 90232374

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

propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate (PubChem CID 90232374) has the molecular formula C31H26ClN7O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate
• PubChem CID: 90232374
• Molecular Formula: C31H26ClN7O3
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.18
• IUPAC Name: propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(C#Cc2c(N)ncnc2N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1
• InChI: InChI=1S/C31H26ClN7O3/c1-18(2)42-31(41)20-12-13-21(34-16-20)14-15-23-27(33)35-17-36-28(23)37-19(3)29-38-25-11-7-10-24(32)26(25)30(40)39(29)22-8-5-4-6-9-22/h4-13,16-19H,1-3H3,(H3,33,35,36,37)/t19-/m0/s1
• InChIKey: DBWKOVCXXRYQHM-IBGZPJMESA-N
• XLogP: 4.94
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate (CID 90232374) is propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate is CC(C)OC(=O)c1ccc(C#Cc2c(N)ncnc2N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1.

What is the InChIKey of propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate?

The InChIKey is DBWKOVCXXRYQHM-IBGZPJMESA-N. The full InChI is InChI=1S/C31H26ClN7O3/c1-18(2)42-31(41)20-12-13-21(34-16-20)14-15-23-27(33)35-17-36-28(23)37-19(3)29-38-25-11-7-10-24(32)26(25)30(40)39(29)22-8-5-4-6-9-22/h4-13,16-19H,1-3H3,(H3,33,35,36,37)/t19-/m0/s1.

What are the key properties of propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate?

propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate has a molecular weight of 580.05 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 90232374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).