tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate

C29H30ClFN6O5 — CID 155672374

About tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155672374) has the molecular formula C29H30ClFN6O5 and a molecular weight of 597.05 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 155672374
• Molecular Formula: C29H30ClFN6O5
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.20
• IUPAC Name: tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Nc1c(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(=O)c1=O
• InChI: InChI=1S/C29H30ClFN6O5/c1-15-13-36(28(40)42-29(2,3)4)9-10-37(15)24-23(25(38)26(24)39)34-20-11-16-19(12-21(20)41-5)32-14-33-27(16)35-18-8-6-7-17(30)22(18)31/h6-8,11-12,14-15,34H,9-10,13H2,1-5H3,(H,32,33,35)/t15-/m1/s1
• InChIKey: XKCXABCVCSWEGF-OAHLLOKOSA-N
• XLogP: 4.96
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate (CID 155672374) is tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Nc1c(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(=O)c1=O.

What is the InChIKey of tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is XKCXABCVCSWEGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H30ClFN6O5/c1-15-13-36(28(40)42-29(2,3)4)9-10-37(15)24-23(25(38)26(24)39)34-20-11-16-19(12-21(20)41-5)32-14-33-27(16)35-18-8-6-7-17(30)22(18)31/h6-8,11-12,14-15,34H,9-10,13H2,1-5H3,(H,32,33,35)/t15-/m1/s1.

What are the key properties of tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 597.05 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155672374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).