1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one

C31H33N3O2S — CID 59607428

IUPAC1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C31H33N3O2S/c35-26-14-12-23(13-15-26)20-24-9-4-10-25(21-24)33-31-32-19-18-27(34-31)29-16-17-30(37-29)28(36)11-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-10,16-19,21,23,26,35H,5,8,11-15,20H2,(H,32,33,34)
InChIKeyKEDLHCYJOUGAIC-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.25
Rot. Bonds10

About 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one

1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one (PubChem CID 59607428) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one
PubChem CID59607428
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC Name1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C31H33N3O2S/c35-26-14-12-23(13-15-26)20-24-9-4-10-25(21-24)33-31-32-19-18-27(34-31)29-16-17-30(37-29)28(36)11-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-10,16-19,21,23,26,35H,5,8,11-15,20H2,(H,32,33,34)
InChIKeyKEDLHCYJOUGAIC-UHFFFAOYSA-N
XLogP7.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one (CID 59607428) is 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1.
What is the InChIKey of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one?
The InChIKey is KEDLHCYJOUGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c35-26-14-12-23(13-15-26)20-24-9-4-10-25(21-24)33-31-32-19-18-27(34-31)29-16-17-30(37-29)28(36)11-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-10,16-19,21,23,26,35H,5,8,11-15,20H2,(H,32,33,34).
What are the key properties of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one?
1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one has a molecular weight of 511.69 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 59607428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).