5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide

C31H34FN5O4S — CID 71082142

IUPAC5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)ncc2F)s1
InChIInChI=1S/C31H34FN5O4S/c32-26-19-34-31(35-23-5-2-7-25(17-23)41-15-3-12-37-13-10-21(20-38)11-14-37)36-29(26)27-8-9-28(42-27)30(40)33-18-22-4-1-6-24(39)16-22/h1-2,4-9,16-17,19,21,38-39H,3,10-15,18,20H2,(H,33,40)(H,34,35,36)
InChIKeyFMEOQEXWXDNWMI-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.20
Rot. Bonds12

About 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide

5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 71082142) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID71082142
Molecular FormulaC31H34FN5O4S
Molecular Weight591.71 g/mol
Exact Mass591.23
IUPAC Name5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)ncc2F)s1
InChIInChI=1S/C31H34FN5O4S/c32-26-19-34-31(35-23-5-2-7-25(17-23)41-15-3-12-37-13-10-21(20-38)11-14-37)36-29(26)27-8-9-28(42-27)30(40)33-18-22-4-1-6-24(39)16-22/h1-2,4-9,16-17,19,21,38-39H,3,10-15,18,20H2,(H,33,40)(H,34,35,36)
InChIKeyFMEOQEXWXDNWMI-UHFFFAOYSA-N
XLogP5.20
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (CID 71082142) is 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)ncc2F)s1.
What is the InChIKey of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is FMEOQEXWXDNWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c32-26-19-34-31(35-23-5-2-7-25(17-23)41-15-3-12-37-13-10-21(20-38)11-14-37)36-29(26)27-8-9-28(42-27)30(40)33-18-22-4-1-6-24(39)16-22/h1-2,4-9,16-17,19,21,38-39H,3,10-15,18,20H2,(H,33,40)(H,34,35,36).
What are the key properties of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 71082142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).