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

C30H35N5S — CID 155560904

IUPAC1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCC(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C30H35N5S/c1-23(2)25-8-6-24(7-9-25)22-35-16-4-15-34(18-19-35)17-12-27-21-28(29-5-3-20-36-29)33-30(32-27)26-10-13-31-14-11-26/h3,5-11,13-14,20-21,23H,4,12,15-19,22H2,1-2H3
InChIKeyHHBJKRDUQQNPIJ-UHFFFAOYSA-N
MW497.71 g/mol
LogP6.14
Rot. Bonds8

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

1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 155560904) has the molecular formula C30H35N5S and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
PubChem CID155560904
Molecular FormulaC30H35N5S
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCC(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C30H35N5S/c1-23(2)25-8-6-24(7-9-25)22-35-16-4-15-34(18-19-35)17-12-27-21-28(29-5-3-20-36-29)33-30(32-27)26-10-13-31-14-11-26/h3,5-11,13-14,20-21,23H,4,12,15-19,22H2,1-2H3
InChIKeyHHBJKRDUQQNPIJ-UHFFFAOYSA-N
XLogP6.14
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (CID 155560904) is 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is CC(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1.
What is the InChIKey of 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is HHBJKRDUQQNPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5S/c1-23(2)25-8-6-24(7-9-25)22-35-16-4-15-34(18-19-35)17-12-27-21-28(29-5-3-20-36-29)33-30(32-27)26-10-13-31-14-11-26/h3,5-11,13-14,20-21,23H,4,12,15-19,22H2,1-2H3.
What are the key properties of 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 497.71 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-ylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 155560904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).