[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H23F3N6O3S — CID 155841754

IUPAC[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2CCN(C(=O)c2cscn2)CC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6OS.C2HF3O2/c1-21-6-8-22(9-7-21)16-13-2-4-23(5-3-14(13)18-11-19-16)17(24)15-10-25-12-20-15;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
InChIKeySEUXJEPVOKQYSH-UHFFFAOYSA-N
MW472.49 g/mol
LogP1.56
Rot. Bonds2

About [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841754) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155841754
Molecular FormulaC19H23F3N6O3S
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2CCN(C(=O)c2cscn2)CC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6OS.C2HF3O2/c1-21-6-8-22(9-7-21)16-13-2-4-23(5-3-14(13)18-11-19-16)17(24)15-10-25-12-20-15;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
InChIKeySEUXJEPVOKQYSH-UHFFFAOYSA-N
XLogP1.56
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155841754) is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(c2ncnc3c2CCN(C(=O)c2cscn2)CC3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SEUXJEPVOKQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS.C2HF3O2/c1-21-6-8-22(9-7-21)16-13-2-4-23(5-3-14(13)18-11-19-16)17(24)15-10-25-12-20-15;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7).
What are the key properties of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).