4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 118742903

IUPAC4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-3-23(2)17-15-6-9-24(10-7-16(15)21-13-22-17)18(25)20-12-14-5-4-8-19-11-14;3-2(4,5)1(6)7/h4-5,8,11,13H,3,6-7,9-10,12H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyDXRWNEDNXBWJCX-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.27
Rot. Bonds4

About 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742903) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742903
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-3-23(2)17-15-6-9-24(10-7-16(15)21-13-22-17)18(25)20-12-14-5-4-8-19-11-14;3-2(4,5)1(6)7/h4-5,8,11,13H,3,6-7,9-10,12H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyDXRWNEDNXBWJCX-UHFFFAOYSA-N
XLogP2.27
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;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-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118742903) is 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DXRWNEDNXBWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-3-23(2)17-15-6-9-24(10-7-16(15)21-13-22-17)18(25)20-12-14-5-4-8-19-11-14;3-2(4,5)1(6)7/h4-5,8,11,13H,3,6-7,9-10,12H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).