1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea

C61H74N14O9S2 — CID 91285141

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea (PubChem CID 91285141) has the molecular formula C61H74N14O9S2 and a molecular weight of 1211.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea
• PubChem CID: 91285141
• Molecular Formula: C61H74N14O9S2
• Molecular Weight: 1211.49 g/mol
• Exact Mass: 1210.52
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea
• SMILES: COc1cc2c(Sc3cccc(NC(=O)N(c4cc(C(C)(C)C)on4)N(C(=O)Nc4cccc(Sc5ncnc6cc(OCCN7CCN(CCO)CC7)c(OC)cc56)c4)c4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C61H74N14O9S2/c1-60(2,3)52-36-54(68-83-52)74(58(77)66-40-12-10-14-42(30-40)85-56-44-32-48(79-8)50(34-46(44)62-38-64-56)81-28-25-72-18-16-70(7)17-19-72)75(55-37-53(84-69-55)61(4,5)6)59(78)67-41-13-11-15-43(31-41)86-57-45-33-49(80-9)51(35-47(45)63-39-65-57)82-29-26-73-22-20-71(21-23-73)24-27-76/h10-15,30-39,76H,16-29H2,1-9H3,(H,66,77)(H,67,78)
• InChIKey: NHDMGFVRUIQVHK-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 238.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.49
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea (CID 91285141) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea is COc1cc2c(Sc3cccc(NC(=O)N(c4cc(C(C)(C)C)on4)N(C(=O)Nc4cccc(Sc5ncnc6cc(OCCN7CCN(CCO)CC7)c(OC)cc56)c4)c4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCN(C)CC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea?

The InChIKey is NHDMGFVRUIQVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74N14O9S2/c1-60(2,3)52-36-54(68-83-52)74(58(77)66-40-12-10-14-42(30-40)85-56-44-32-48(79-8)50(34-46(44)62-38-64-56)81-28-25-72-18-16-70(7)17-19-72)75(55-37-53(84-69-55)61(4,5)6)59(78)67-41-13-11-15-43(31-41)86-57-45-33-49(80-9)51(35-47(45)63-39-65-57)82-29-26-73-22-20-71(21-23-73)24-27-76/h10-15,30-39,76H,16-29H2,1-9H3,(H,66,77)(H,67,78).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea has a molecular weight of 1211.49 g/mol, XLogP of 9.77, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea is sourced from PubChem (CID 91285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).