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

C20H26F3N7O2 — CID 118742728

IUPAC4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7.C2HF3O2/c1-14-11-19-18(20-12-14)25-5-3-15-16(4-6-25)21-13-22-17(15)24-9-7-23(2)8-10-24;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyGTYGPRRAHNWFRG-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.57
Rot. Bonds2

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

4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742728) has the molecular formula C20H26F3N7O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742728
Molecular FormulaC20H26F3N7O2
Molecular Weight453.47 g/mol
Exact Mass453.21
IUPAC Name4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7.C2HF3O2/c1-14-11-19-18(20-12-14)25-5-3-15-16(4-6-25)21-13-22-17(15)24-9-7-23(2)8-10-24;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyGTYGPRRAHNWFRG-UHFFFAOYSA-N
XLogP1.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742728) is 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is GTYGPRRAHNWFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7.C2HF3O2/c1-14-11-19-18(20-12-14)25-5-3-15-16(4-6-25)21-13-22-17(15)24-9-7-23(2)8-10-24;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 1.57, 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)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).