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

C46H50N12O9 — CID 162662458

IUPAC2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4cccc(NC(=O)COCC(=O)Nc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C46H50N12O9/c1-63-35-21-31-33(23-37(35)65-3)51-45(53-41(31)47)57-15-11-55(12-16-57)43(61)27-7-5-9-29(19-27)49-39(59)25-67-26-40(60)50-30-10-6-8-28(20-30)44(62)56-13-17-58(18-14-56)46-52-34-24-38(66-4)36(64-2)22-32(34)42(48)54-46/h5-10,19-24H,11-18,25-26H2,1-4H3,(H,49,59)(H,50,60)(H2,47,51,53)(H2,48,52,54)
InChIKeyJBGPFHRLZSTLMM-UHFFFAOYSA-N
MW914.98 g/mol
LogP3.29
Rot. Bonds14

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

2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 162662458) has the molecular formula C46H50N12O9 and a molecular weight of 914.98 g/mol. Its IUPAC name is 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide
PubChem CID162662458
Molecular FormulaC46H50N12O9
Molecular Weight914.98 g/mol
Exact Mass914.38
IUPAC Name2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4cccc(NC(=O)COCC(=O)Nc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C46H50N12O9/c1-63-35-21-31-33(23-37(35)65-3)51-45(53-41(31)47)57-15-11-55(12-16-57)43(61)27-7-5-9-29(19-27)49-39(59)25-67-26-40(60)50-30-10-6-8-28(20-30)44(62)56-13-17-58(18-14-56)46-52-34-24-38(66-4)36(64-2)22-32(34)42(48)54-46/h5-10,19-24H,11-18,25-26H2,1-4H3,(H,49,59)(H,50,60)(H2,47,51,53)(H2,48,52,54)
InChIKeyJBGPFHRLZSTLMM-UHFFFAOYSA-N
XLogP3.29
TPSA255.05 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.98
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide (CID 162662458) is 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide is COc1cc2nc(N3CCN(C(=O)c4cccc(NC(=O)COCC(=O)Nc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is JBGPFHRLZSTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N12O9/c1-63-35-21-31-33(23-37(35)65-3)51-45(53-41(31)47)57-15-11-55(12-16-57)43(61)27-7-5-9-29(19-27)49-39(59)25-67-26-40(60)50-30-10-6-8-28(20-30)44(62)56-13-17-58(18-14-56)46-52-34-24-38(66-4)36(64-2)22-32(34)42(48)54-46/h5-10,19-24H,11-18,25-26H2,1-4H3,(H,49,59)(H,50,60)(H2,47,51,53)(H2,48,52,54).
What are the key properties of 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide?
2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 914.98 g/mol, XLogP of 3.29, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]anilino]-2-oxoethoxy]-N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 162662458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).