2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide

C46H48Cl2N12O9 — CID 162675596

IUPAC2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(NC(=O)COCC(=O)Nc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c(Cl)c5)cc4Cl)CC3)nc(N)c2cc1OC
InChIInChI=1S/C46H48Cl2N12O9/c1-65-35-19-29-33(21-37(35)67-3)53-45(55-41(29)49)59-13-9-57(10-14-59)43(63)27-7-5-25(17-31(27)47)51-39(61)23-69-24-40(62)52-26-6-8-28(32(48)18-26)44(64)58-11-15-60(16-12-58)46-54-34-22-38(68-4)36(66-2)20-30(34)42(50)56-46/h5-8,17-22H,9-16,23-24H2,1-4H3,(H,51,61)(H,52,62)(H2,49,53,55)(H2,50,54,56)
InChIKeyOQNQSEVEGMIVQX-UHFFFAOYSA-N
MW983.87 g/mol
LogP4.60
Rot. Bonds14

About 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide

2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide (PubChem CID 162675596) has the molecular formula C46H48Cl2N12O9 and a molecular weight of 983.87 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide
PubChem CID162675596
Molecular FormulaC46H48Cl2N12O9
Molecular Weight983.87 g/mol
Exact Mass982.30
IUPAC Name2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(NC(=O)COCC(=O)Nc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c(Cl)c5)cc4Cl)CC3)nc(N)c2cc1OC
InChIInChI=1S/C46H48Cl2N12O9/c1-65-35-19-29-33(21-37(35)67-3)53-45(55-41(29)49)59-13-9-57(10-14-59)43(63)27-7-5-25(17-31(27)47)51-39(61)23-69-24-40(62)52-26-6-8-28(32(48)18-26)44(64)58-11-15-60(16-12-58)46-54-34-22-38(68-4)36(66-2)20-30(34)42(50)56-46/h5-8,17-22H,9-16,23-24H2,1-4H3,(H,51,61)(H,52,62)(H2,49,53,55)(H2,50,54,56)
InChIKeyOQNQSEVEGMIVQX-UHFFFAOYSA-N
XLogP4.60
TPSA255.05 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.87
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide?
The IUPAC name of 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide (CID 162675596) is 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide.
What is the SMILES notation for 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide?
The canonical SMILES for 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide is COc1cc2nc(N3CCN(C(=O)c4ccc(NC(=O)COCC(=O)Nc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c(Cl)c5)cc4Cl)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide?
The InChIKey is OQNQSEVEGMIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2N12O9/c1-65-35-19-29-33(21-37(35)67-3)53-45(55-41(29)49)59-13-9-57(10-14-59)43(63)27-7-5-25(17-31(27)47)51-39(61)23-69-24-40(62)52-26-6-8-28(32(48)18-26)44(64)58-11-15-60(16-12-58)46-54-34-22-38(68-4)36(66-2)20-30(34)42(50)56-46/h5-8,17-22H,9-16,23-24H2,1-4H3,(H,51,61)(H,52,62)(H2,49,53,55)(H2,50,54,56).
What are the key properties of 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide?
2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide has a molecular weight of 983.87 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chloroanilino]-2-oxoethoxy]-N-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-3-chlorophenyl]acetamide is sourced from PubChem (CID 162675596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).