N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide

C30H35ClN6O3 — CID 171646183

About N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide (PubChem CID 171646183) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 171646183
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide
• SMILES: CCN1CCC(Oc2ccc3ncnc(Oc4ccc(CC(=O)Nc5cnn(C(C)(C)C)c5)cc4Cl)c3c2)CC1
• InChI: InChI=1S/C30H35ClN6O3/c1-5-36-12-10-22(11-13-36)39-23-7-8-26-24(16-23)29(33-19-32-26)40-27-9-6-20(14-25(27)31)15-28(38)35-21-17-34-37(18-21)30(2,3)4/h6-9,14,16-19,22H,5,10-13,15H2,1-4H3,(H,35,38)
• InChIKey: NPSQLWFPXYAGAG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide (CID 171646183) is N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide is CCN1CCC(Oc2ccc3ncnc(Oc4ccc(CC(=O)Nc5cnn(C(C)(C)C)c5)cc4Cl)c3c2)CC1.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The InChIKey is NPSQLWFPXYAGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-5-36-12-10-22(11-13-36)39-23-7-8-26-24(16-23)29(33-19-32-26)40-27-9-6-20(14-25(27)31)15-28(38)35-21-17-34-37(18-21)30(2,3)4/h6-9,14,16-19,22H,5,10-13,15H2,1-4H3,(H,35,38).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide has a molecular weight of 563.10 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-[6-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).