(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone

C25H30N4O2S — CID 59468470

IUPAC(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
SMILESCCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C25H30N4O2S/c1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30/h5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28)
InChIKeyPZTBQPNWQRFSOW-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.65
Rot. Bonds6

About (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone

(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone (PubChem CID 59468470) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
PubChem CID59468470
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
SMILESCCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C25H30N4O2S/c1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30/h5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28)
InChIKeyPZTBQPNWQRFSOW-UHFFFAOYSA-N
XLogP5.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone (CID 59468470) is (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone.
What is the SMILES notation for (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The canonical SMILES for (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone is CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.
What is the InChIKey of (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The InChIKey is PZTBQPNWQRFSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30/h5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28).
What are the key properties of (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone has a molecular weight of 450.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 59468470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).