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)

C24H23F6N5O5 — CID 171694900

IUPAC7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.2C2HF3O2/c1-26-20-16(3-2-8-22-20)13-25-11-6-17-18(7-12-25)23-14-24-19(17)15-4-9-21-10-5-15;2*3-2(4,5)1(6)7/h2-5,8-10,14H,6-7,11-13H2,1H3;2*(H,6,7)
InChIKeyGHDLIIAIGUABBI-UHFFFAOYSA-N
MW575.47 g/mol
LogP3.81
Rot. Bonds4

About 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)

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) (PubChem CID 171694900) has the molecular formula C24H23F6N5O5 and a molecular weight of 575.47 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694900
Molecular FormulaC24H23F6N5O5
Molecular Weight575.47 g/mol
Exact Mass575.16
IUPAC Name7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.2C2HF3O2/c1-26-20-16(3-2-8-22-20)13-25-11-6-17-18(7-12-25)23-14-24-19(17)15-4-9-21-10-5-15;2*3-2(4,5)1(6)7/h2-5,8-10,14H,6-7,11-13H2,1H3;2*(H,6,7)
InChIKeyGHDLIIAIGUABBI-UHFFFAOYSA-N
XLogP3.81
TPSA138.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404757
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855520
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-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708
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
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
[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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1ncccc1CN1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is GHDLIIAIGUABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.2C2HF3O2/c1-26-20-16(3-2-8-22-20)13-25-11-6-17-18(7-12-25)23-14-24-19(17)15-4-9-21-10-5-15;2*3-2(4,5)1(6)7/h2-5,8-10,14H,6-7,11-13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 575.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 171694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).