3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 155826778

IUPAC3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCc3ncc(CN4CCCCC4)n3CC2)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-2-8-21(9-3-1)14-15-13-20-16-5-10-22(11-12-23(15)16)17-18-6-4-7-19-17;3-2(4,5)1(6)7/h4,6-7,13H,1-3,5,8-12,14H2;(H,6,7)
InChIKeyUBRBBMWVIPOCAT-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.36
Rot. Bonds3

About 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826778) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826778
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCc3ncc(CN4CCCCC4)n3CC2)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-2-8-21(9-3-1)14-15-13-20-16-5-10-22(11-12-23(15)16)17-18-6-4-7-19-17;3-2(4,5)1(6)7/h4,6-7,13H,1-3,5,8-12,14H2;(H,6,7)
InChIKeyUBRBBMWVIPOCAT-UHFFFAOYSA-N
XLogP2.36
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 118742608
4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 118742621
8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
8-[(1-Methylimidazol-2-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742739
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744470
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
CID 139343986
2-[4-[2-(2-Methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888543
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
2-[(1-Methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823419
N,N-dimethyl-3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831175
4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155831186
N-methyl-N-[(7-pyrimidin-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832623

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826778) is 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCc3ncc(CN4CCCCC4)n3CC2)nc1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is UBRBBMWVIPOCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-2-8-21(9-3-1)14-15-13-20-16-5-10-22(11-12-23(15)16)17-18-6-4-7-19-17;3-2(4,5)1(6)7/h4,6-7,13H,1-3,5,8-12,14H2;(H,6,7).
What are the key properties of 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).