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

C31H37N5S — CID 155546460

IUPAC1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C31H37N5S/c1-31(2,3)26-9-7-24(8-10-26)23-36-17-5-16-35(19-20-36)18-13-27-22-28(29-6-4-21-37-29)34-30(33-27)25-11-14-32-15-12-25/h4,6-12,14-15,21-22H,5,13,16-20,23H2,1-3H3
InChIKeyITMARDYOIJIXAC-UHFFFAOYSA-N
MW511.74 g/mol
LogP6.32
Rot. Bonds7

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

1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 155546460) has the molecular formula C31H37N5S and a molecular weight of 511.74 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
PubChem CID155546460
Molecular FormulaC31H37N5S
Molecular Weight511.74 g/mol
Exact Mass511.28
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C31H37N5S/c1-31(2,3)26-9-7-24(8-10-26)23-36-17-5-16-35(19-20-36)18-13-27-22-28(29-6-4-21-37-29)34-30(33-27)25-11-14-32-15-12-25/h4,6-12,14-15,21-22H,5,13,16-20,23H2,1-3H3
InChIKeyITMARDYOIJIXAC-UHFFFAOYSA-N
XLogP6.32
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (CID 155546460) is 1-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is CC(C)(C)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is ITMARDYOIJIXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5S/c1-31(2,3)26-9-7-24(8-10-26)23-36-17-5-16-35(19-20-36)18-13-27-22-28(29-6-4-21-37-29)34-30(33-27)25-11-14-32-15-12-25/h4,6-12,14-15,21-22H,5,13,16-20,23H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 511.74 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 155546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).