N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid

C28H34N6O7 — CID 44523292

IUPACN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc2nc(N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nc(N)c2cc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H30N6O3.C4H4O4/c1-29(2)17-7-5-6-15(12-17)23(31)26-16-8-10-30(11-9-16)24-27-19-14-21(33-4)20(32-3)13-18(19)22(25)28-24;5-3(6)1-2-4(7)8/h5-7,12-14,16H,8-11H2,1-4H3,(H,26,31)(H2,25,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNCDMSZDPBFBGHU-BTJKTKAUSA-N
MW566.62 g/mol
LogP2.41
Rot. Bonds8

About N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid

N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid (PubChem CID 44523292) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid
PubChem CID44523292
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC NameN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc2nc(N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nc(N)c2cc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H30N6O3.C4H4O4/c1-29(2)17-7-5-6-15(12-17)23(31)26-16-8-10-30(11-9-16)24-27-19-14-21(33-4)20(32-3)13-18(19)22(25)28-24;5-3(6)1-2-4(7)8/h5-7,12-14,16H,8-11H2,1-4H3,(H,26,31)(H2,25,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNCDMSZDPBFBGHU-BTJKTKAUSA-N
XLogP2.41
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Lotamilast
CID 24864553
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 25150857
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638
Buquineran
CID 71953
Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(1-oxo-3-phenyl-2-propenyl)-
CID 6447063
N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
Neldazosin
CID 65908
1-Piperazinecarboxamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-
CID 3061443
L-765314
CID 6603904
Aurora Kinase Inhibitor II
CID 6610278
N-(2-(4-Ethylpiperazin-1-yl)-4-methylquinolin-6-yl)-3,4-dimethoxybenzamide
CID 9550693

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid (CID 44523292) is N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid is COc1cc2nc(N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nc(N)c2cc1OC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid?
The InChIKey is NCDMSZDPBFBGHU-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H30N6O3.C4H4O4/c1-29(2)17-7-5-6-15(12-17)23(31)26-16-8-10-30(11-9-16)24-27-19-14-21(33-4)20(32-3)13-18(19)22(25)28-24;5-3(6)1-2-4(7)8/h5-7,12-14,16H,8-11H2,1-4H3,(H,26,31)(H2,25,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid?
N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid has a molecular weight of 566.62 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 44523292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).