4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O4S — CID 155850054

IUPAC4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C17H22N4S.2C2HF3O2/c1-2-7-21(6-1)17-15-3-8-20(11-14-5-10-22-12-14)9-4-16(15)18-13-19-17;2*3-2(4,5)1(6)7/h5,10,12-13H,1-4,6-9,11H2;2*(H,6,7)
InChIKeyZOMQAPQCNYJTFR-UHFFFAOYSA-N
MW542.50 g/mol
LogP4.01
Rot. Bonds3

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

4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850054) has the molecular formula C21H24F6N4O4S and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850054
Molecular FormulaC21H24F6N4O4S
Molecular Weight542.50 g/mol
Exact Mass542.14
IUPAC Name4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C17H22N4S.2C2HF3O2/c1-2-7-21(6-1)17-15-3-8-20(11-14-5-10-22-12-14)9-4-16(15)18-13-19-17;2*3-2(4,5)1(6)7/h5,10,12-13H,1-4,6-9,11H2;2*(H,6,7)
InChIKeyZOMQAPQCNYJTFR-UHFFFAOYSA-N
XLogP4.01
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)CC2.
What is the InChIKey of 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZOMQAPQCNYJTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S.2C2HF3O2/c1-2-7-21(6-1)17-15-3-8-20(11-14-5-10-22-12-14)9-4-16(15)18-13-19-17;2*3-2(4,5)1(6)7/h5,10,12-13H,1-4,6-9,11H2;2*(H,6,7).
What are the key properties of 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).