4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C27H30F3N5O6 — CID 44532219

IUPAC4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4ccc(C(C)=O)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O4.C2HF3O2/c1-15(31)17-4-6-18(7-5-17)24(32)27-14-16-8-10-30(11-9-16)25-28-20-13-22(34-3)21(33-2)12-19(20)23(26)29-25;3-2(4,5)1(6)7/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,27,32)(H2,26,28,29);(H,6,7)
InChIKeyGNDBXYQVOAUDHU-UHFFFAOYSA-N
MW577.56 g/mol
LogP3.71
Rot. Bonds7

About 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44532219) has the molecular formula C27H30F3N5O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44532219
Molecular FormulaC27H30F3N5O6
Molecular Weight577.56 g/mol
Exact Mass577.21
IUPAC Name4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4ccc(C(C)=O)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O4.C2HF3O2/c1-15(31)17-4-6-18(7-5-17)24(32)27-14-16-8-10-30(11-9-16)25-28-20-13-22(34-3)21(33-2)12-19(20)23(26)29-25;3-2(4,5)1(6)7/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,27,32)(H2,26,28,29);(H,6,7)
InChIKeyGNDBXYQVOAUDHU-UHFFFAOYSA-N
XLogP3.71
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44532219) is 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(CNC(=O)c4ccc(C(C)=O)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNDBXYQVOAUDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.C2HF3O2/c1-15(31)17-4-6-18(7-5-17)24(32)27-14-16-8-10-30(11-9-16)25-28-20-13-22(34-3)21(33-2)12-19(20)23(26)29-25;3-2(4,5)1(6)7/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,27,32)(H2,26,28,29);(H,6,7).
What are the key properties of 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44532219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).