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

C31H33N3O2S — CID 59607370

IUPAC1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C31H33N3O2S/c1-21-4-2-5-22(18-21)10-13-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-7-3-6-24(20-25)19-23-8-11-26(35)12-9-23/h2-7,14-18,20,23,26,35H,8-13,19H2,1H3,(H,32,33,34)
InChIKeyZWKQWVGYBRVREC-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.17
Rot. Bonds9

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

1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 59607370) 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]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID59607370
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]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C31H33N3O2S/c1-21-4-2-5-22(18-21)10-13-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-7-3-6-24(20-25)19-23-8-11-26(35)12-9-23/h2-7,14-18,20,23,26,35H,8-13,19H2,1H3,(H,32,33,34)
InChIKeyZWKQWVGYBRVREC-UHFFFAOYSA-N
XLogP7.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.17
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]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one (CID 59607370) is 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(O)CC5)c4)n3)s2)c1.
What is the InChIKey of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is ZWKQWVGYBRVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-21-4-2-5-22(18-21)10-13-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-7-3-6-24(20-25)19-23-8-11-26(35)12-9-23/h2-7,14-18,20,23,26,35H,8-13,19H2,1H3,(H,32,33,34).
What are the key properties of 1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 511.69 g/mol, XLogP of 7.17, 9 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]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 59607370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).