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

C27H27F2N5S — CID 155531775

IUPAC1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1F
InChIInChI=1S/C27H27F2N5S/c28-23-5-4-20(17-24(23)29)19-34-12-2-11-33(14-15-34)13-8-22-18-25(26-3-1-16-35-26)32-27(31-22)21-6-9-30-10-7-21/h1,3-7,9-10,16-18H,2,8,11-15,19H2
InChIKeyQPPLMRQYUADJQJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.30
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 155531775) has the molecular formula C27H27F2N5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
PubChem CID155531775
Molecular FormulaC27H27F2N5S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1F
InChIInChI=1S/C27H27F2N5S/c28-23-5-4-20(17-24(23)29)19-34-12-2-11-33(14-15-34)13-8-22-18-25(26-3-1-16-35-26)32-27(31-22)21-6-9-30-10-7-21/h1,3-7,9-10,16-18H,2,8,11-15,19H2
InChIKeyQPPLMRQYUADJQJ-UHFFFAOYSA-N
XLogP5.30
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (CID 155531775) is 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is Fc1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is QPPLMRQYUADJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5S/c28-23-5-4-20(17-24(23)29)19-34-12-2-11-33(14-15-34)13-8-22-18-25(26-3-1-16-35-26)32-27(31-22)21-6-9-30-10-7-21/h1,3-7,9-10,16-18H,2,8,11-15,19H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 491.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 155531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).