2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine

C31H42N6O9 — CID 25128005

IUPAC2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H36N6O3.C4H6O6/c1-31-10-12-33(13-11-31)21-6-4-20(5-7-21)26-29-23-19-25(35-3)24(34-2)18-22(23)27(30-26)28-8-9-32-14-16-36-17-15-32;5-1(3(7)8)2(6)4(9)10/h4-7,18-19H,8-17H2,1-3H3,(H,28,29,30);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLZXCRIWTEZRFBK-UHFFFAOYSA-N
MW642.71 g/mol
LogP0.69
Rot. Bonds11

About 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine

2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine (PubChem CID 25128005) has the molecular formula C31H42N6O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
PubChem CID25128005
Molecular FormulaC31H42N6O9
Molecular Weight642.71 g/mol
Exact Mass642.30
IUPAC Name2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H36N6O3.C4H6O6/c1-31-10-12-33(13-11-31)21-6-4-20(5-7-21)26-29-23-19-25(35-3)24(34-2)18-22(23)27(30-26)28-8-9-32-14-16-36-17-15-32;5-1(3(7)8)2(6)4(9)10/h4-7,18-19H,8-17H2,1-3H3,(H,28,29,30);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLZXCRIWTEZRFBK-UHFFFAOYSA-N
XLogP0.69
TPSA190.28 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171350702
6-methoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171352054
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
6,7-dimethoxy-2-naphthalen-2-yl-N-[6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-amine
CID 10303570
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 20963131
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
CID 71109457
7-(1-methylpiperidin-4-yl)-N-(2-morpholin-4-ylethyl)-2-phenylquinazolin-4-amine
CID 25204115
8,9-dimethoxy-N-(2-morpholin-4-ylethyl)-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 3240484
6,7-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylbutyl)pteridin-4-amine
CID 71479252
1-[3-[[6,7-dimethoxy-4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117090671
N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine
CID 10229490
1-[(6,7-dimethoxy-2-phenylquinazolin-4-yl)amino]propan-2-ol
CID 84977192

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine (CID 25128005) is 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine is COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine?
The InChIKey is LZXCRIWTEZRFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3.C4H6O6/c1-31-10-12-33(13-11-31)21-6-4-20(5-7-21)26-29-23-19-25(35-3)24(34-2)18-22(23)27(30-26)28-8-9-32-14-16-36-17-15-32;5-1(3(7)8)2(6)4(9)10/h4-7,18-19H,8-17H2,1-3H3,(H,28,29,30);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine?
2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine has a molecular weight of 642.71 g/mol, XLogP of 0.69, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 25128005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).