1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane

C27H28FN5S — CID 155531280

IUPAC1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)c1
InChIInChI=1S/C27H28FN5S/c28-23-5-1-4-21(18-23)20-33-13-3-12-32(15-16-33)14-9-24-19-25(26-6-2-17-34-26)31-27(30-24)22-7-10-29-11-8-22/h1-2,4-8,10-11,17-19H,3,9,12-16,20H2
InChIKeyVRBZELLSRFTKGQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.16
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane

1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 155531280) has the molecular formula C27H28FN5S and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
PubChem CID155531280
Molecular FormulaC27H28FN5S
Molecular Weight473.62 g/mol
Exact Mass473.20
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)c1
InChIInChI=1S/C27H28FN5S/c28-23-5-1-4-21(18-23)20-33-13-3-12-32(15-16-33)14-9-24-19-25(26-6-2-17-34-26)31-27(30-24)22-7-10-29-11-8-22/h1-2,4-8,10-11,17-19H,3,9,12-16,20H2
InChIKeyVRBZELLSRFTKGQ-UHFFFAOYSA-N
XLogP5.16
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (CID 155531280) is 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is Fc1cccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is VRBZELLSRFTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5S/c28-23-5-1-4-21(18-23)20-33-13-3-12-32(15-16-33)14-9-24-19-25(26-6-2-17-34-26)31-27(30-24)22-7-10-29-11-8-22/h1-2,4-8,10-11,17-19H,3,9,12-16,20H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 473.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 155531280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).