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

C22H25F6N5O5S — CID 171687961

IUPAC[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncnc3c2CCN(C(=O)c2ccsc2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5OS.2C2HF3O2/c1-21-7-9-22(10-8-21)17-15-2-5-23(6-3-16(15)19-13-20-17)18(24)14-4-11-25-12-14;2*3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3;2*(H,6,7)
InChIKeyNMDUYZBSSDCRPI-UHFFFAOYSA-N
MW585.53 g/mol
LogP2.80
Rot. Bonds2

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

[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171687961) has the molecular formula C22H25F6N5O5S and a molecular weight of 585.53 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID171687961
Molecular FormulaC22H25F6N5O5S
Molecular Weight585.53 g/mol
Exact Mass585.15
IUPAC Name[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncnc3c2CCN(C(=O)c2ccsc2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5OS.2C2HF3O2/c1-21-7-9-22(10-8-21)17-15-2-5-23(6-3-16(15)19-13-20-17)18(24)14-4-11-25-12-14;2*3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3;2*(H,6,7)
InChIKeyNMDUYZBSSDCRPI-UHFFFAOYSA-N
XLogP2.80
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155850054
(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 131681895
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone
CID 131680182
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
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
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122341007
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499

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]-thiophen-3-ylmethanone;bis(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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 171687961) is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(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]-thiophen-3-ylmethanone;bis(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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2ncnc3c2CCN(C(=O)c2ccsc2)CC3)CC1.O=C(O)C(F)(F)F.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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NMDUYZBSSDCRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.2C2HF3O2/c1-21-7-9-22(10-8-21)17-15-2-5-23(6-3-16(15)19-13-20-17)18(24)14-4-11-25-12-14;2*3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3;2*(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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.53 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 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]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171687961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).