2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

C22H22F3N5O3 — CID 155865293

IUPAC2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCc3ncnc(-c4ccccc4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.C2HF3O2/c1-24-10-7-16(23-24)13-19(26)25-11-8-17-18(9-12-25)21-14-22-20(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,10,14H,8-9,11-13H2,1H3;(H,6,7)
InChIKeyNGFCGGWFWHPSQP-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.68
Rot. Bonds3

About 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865293) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865293
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCc3ncnc(-c4ccccc4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.C2HF3O2/c1-24-10-7-16(23-24)13-19(26)25-11-8-17-18(9-12-25)21-14-22-20(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,10,14H,8-9,11-13H2,1H3;(H,6,7)
InChIKeyNGFCGGWFWHPSQP-UHFFFAOYSA-N
XLogP2.68
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155863297
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
4-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 124788089
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744150

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155865293) is 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is Cn1ccc(CC(=O)N2CCc3ncnc(-c4ccccc4)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NGFCGGWFWHPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.C2HF3O2/c1-24-10-7-16(23-24)13-19(26)25-11-8-17-18(9-12-25)21-14-22-20(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,10,14H,8-9,11-13H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).