tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

C31H33N7O4 — CID 11642639

About tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (PubChem CID 11642639) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
• PubChem CID: 11642639
• Molecular Formula: C31H33N7O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC5=NC6CN(C(=O)OC(C)(C)C)CC6O5)cc34)cc2C)cn1
• InChI: InChI=1S/C31H33N7O4/c1-18-12-20(8-11-26(18)40-22-9-6-19(2)32-14-22)35-28-23-13-21(7-10-24(23)33-17-34-28)36-29-37-25-15-38(16-27(25)41-29)30(39)42-31(3,4)5/h6-14,17,25,27H,15-16H2,1-5H3,(H,36,37)(H,33,34,35)
• InChIKey: XQKCNWAAWLNKEJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (CID 11642639) is tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC5=NC6CN(C(=O)OC(C)(C)C)CC6O5)cc34)cc2C)cn1.

What is the InChIKey of tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The InChIKey is XQKCNWAAWLNKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-18-12-20(8-11-26(18)40-22-9-6-19(2)32-14-22)35-28-23-13-21(7-10-24(23)33-17-34-28)36-29-37-25-15-38(16-27(25)41-29)30(39)42-31(3,4)5/h6-14,17,25,27H,15-16H2,1-5H3,(H,36,37)(H,33,34,35).

What are the key properties of tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is sourced from PubChem (CID 11642639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).