4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

C24H21F7N4O4 — CID 155840645

IUPAC4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2cccnc2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4.2C2HF3O2/c21-17-5-3-16(4-6-17)20-18-7-10-25(11-8-19(18)23-14-24-20)13-15-2-1-9-22-12-15;2*3-2(4,5)1(6)7/h1-6,9,12,14H,7-8,10-11,13H2;2*(H,6,7)
InChIKeyCBFMUFDSZWFNTC-UHFFFAOYSA-N
MW562.44 g/mol
LogP4.55
Rot. Bonds3

About 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840645) has the molecular formula C24H21F7N4O4 and a molecular weight of 562.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840645
Molecular FormulaC24H21F7N4O4
Molecular Weight562.44 g/mol
Exact Mass562.15
IUPAC Name4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2cccnc2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4.2C2HF3O2/c21-17-5-3-16(4-6-17)20-18-7-10-25(11-8-19(18)23-14-24-20)13-15-2-1-9-22-12-15;2*3-2(4,5)1(6)7/h1-6,9,12,14H,7-8,10-11,13H2;2*(H,6,7)
InChIKeyCBFMUFDSZWFNTC-UHFFFAOYSA-N
XLogP4.55
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381363
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
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-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
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
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
4-(furan-3-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155857006
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-benzyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 58378136
N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95892113

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 155840645) is 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(-c2ncnc3c2CCN(Cc2cccnc2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CBFMUFDSZWFNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4.2C2HF3O2/c21-17-5-3-16(4-6-17)20-18-7-10-25(11-8-19(18)23-14-24-20)13-15-2-1-9-22-12-15;2*3-2(4,5)1(6)7/h1-6,9,12,14H,7-8,10-11,13H2;2*(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).