4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide

C26H29N7O2S — CID 70005435

About 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide

4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 70005435) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 70005435
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CCc1cc(Nc2nc(Sc3ccc(C(=O)NCCN4CCOCC4)cc3)nc3ccccc23)n[nH]1
• InChI: InChI=1S/C26H29N7O2S/c1-2-19-17-23(32-31-19)29-24-21-5-3-4-6-22(21)28-26(30-24)36-20-9-7-18(8-10-20)25(34)27-11-12-33-13-15-35-16-14-33/h3-10,17H,2,11-16H2,1H3,(H,27,34)(H2,28,29,30,31,32)
• InChIKey: UQPXHOPAQZEMBQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide (CID 70005435) is 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide is CCc1cc(Nc2nc(Sc3ccc(C(=O)NCCN4CCOCC4)cc3)nc3ccccc23)n[nH]1.

What is the InChIKey of 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is UQPXHOPAQZEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-2-19-17-23(32-31-19)29-24-21-5-3-4-6-22(21)28-26(30-24)36-20-9-7-18(8-10-20)25(34)27-11-12-33-13-15-35-16-14-33/h3-10,17H,2,11-16H2,1H3,(H,27,34)(H2,28,29,30,31,32).

What are the key properties of 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide?

4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 503.63 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 70005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).