[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C22H21ClN4O4 — CID 42917087

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 42917087) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

• Compound Name: [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
• PubChem CID: 42917087
• Molecular Formula: C22H21ClN4O4
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.13
• IUPAC Name: [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
• SMILES: CC(OC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C22H21ClN4O4/c1-13(21(29)26-18-9-6-14(23)12-24-18)31-20(28)11-10-19-25-17-5-3-2-4-16(17)22(30)27(19)15-7-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,24,26,29)
• InChIKey: CYJHOJGHZYJCNL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?

The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 42917087) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?

The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?

The InChIKey is CYJHOJGHZYJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-13(21(29)26-18-9-6-14(23)12-24-18)31-20(28)11-10-19-25-17-5-3-2-4-16(17)22(30)27(19)15-7-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,24,26,29).

What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 440.89 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 42917087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).