7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C21H28F3N7O2 — CID 118742723

IUPAC7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7.C2HF3O2/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7)
InChIKeyNFIZPJOGIAMNII-UHFFFAOYSA-N
MW467.50 g/mol
LogP1.82
Rot. Bonds3

About 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742723) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742723
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC Name7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7.C2HF3O2/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7)
InChIKeyNFIZPJOGIAMNII-UHFFFAOYSA-N
XLogP1.82
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742723) is 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is NFIZPJOGIAMNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7.C2HF3O2/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 467.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).