7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C21H21F3N4O2S — CID 118744966

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4S.C2HF3O2/c1-14-3-2-4-16(22-14)11-23-8-5-17-18(6-9-23)20-13-21-19(17)15-7-10-24-12-15;3-2(4,5)1(6)7/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3;(H,6,7)
InChIKeyMHVPPXZWZCDDGL-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.14
Rot. Bonds3

About 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744966) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744966
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4S.C2HF3O2/c1-14-3-2-4-16(22-14)11-23-8-5-17-18(6-9-23)20-13-21-19(17)15-7-10-24-12-15;3-2(4,5)1(6)7/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3;(H,6,7)
InChIKeyMHVPPXZWZCDDGL-UHFFFAOYSA-N
XLogP4.14
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744966) is 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is MHVPPXZWZCDDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.C2HF3O2/c1-14-3-2-4-16(22-14)11-23-8-5-17-18(6-9-23)20-13-21-19(17)15-7-10-24-12-15;3-2(4,5)1(6)7/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3;(H,6,7).
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 450.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).