1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one

C26H25ClN6O — CID 110076041

About 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one (PubChem CID 110076041) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one
• PubChem CID: 110076041
• Molecular Formula: C26H25ClN6O
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.18
• IUPAC Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one
• SMILES: O=C(CCCNc1ncnc2ccccc12)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H25ClN6O/c27-19-7-3-6-18(16-19)25-29-14-12-22(32-25)23-10-5-15-33(23)24(34)11-4-13-28-26-20-8-1-2-9-21(20)30-17-31-26/h1-3,6-9,12,14,16-17,23H,4-5,10-11,13,15H2,(H,28,30,31)
• InChIKey: SFXOLPURVQNJCG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one?

The IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one (CID 110076041) is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one.

What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one?

The canonical SMILES for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one is O=C(CCCNc1ncnc2ccccc12)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one?

The InChIKey is SFXOLPURVQNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c27-19-7-3-6-18(16-19)25-29-14-12-22(32-25)23-10-5-15-33(23)24(34)11-4-13-28-26-20-8-1-2-9-21(20)30-17-31-26/h1-3,6-9,12,14,16-17,23H,4-5,10-11,13,15H2,(H,28,30,31).

What are the key properties of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one?

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one has a molecular weight of 472.98 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(quinazolin-4-ylamino)butan-1-one is sourced from PubChem (CID 110076041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).