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

C32H36FN5O4S — CID 59777087

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

5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777087) has the molecular formula C32H36FN5O4S and a molecular weight of 605.74 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 59777087
• Molecular Formula: C32H36FN5O4S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.25
• IUPAC Name: 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
• SMILES: COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)ncc3F)s2)c1
• InChI: InChI=1S/C32H36FN5O4S/c1-41-25-7-2-5-23(17-25)19-34-31(40)29-10-9-28(43-29)30-27(33)20-35-32(37-30)36-24-6-3-8-26(18-24)42-16-4-13-38-14-11-22(21-39)12-15-38/h2-3,5-10,17-18,20,22,39H,4,11-16,19,21H2,1H3,(H,34,40)(H,35,36,37)
• InChIKey: WKTAHOXSLMFAQP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-methoxyphenyl)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-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777087) is 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)ncc3F)s2)c1.

What is the InChIKey of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?

The InChIKey is WKTAHOXSLMFAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4S/c1-41-25-7-2-5-23(17-25)19-34-31(40)29-10-9-28(43-29)30-27(33)20-35-32(37-30)36-24-6-3-8-26(18-24)42-16-4-13-38-14-11-22(21-39)12-15-38/h2-3,5-10,17-18,20,22,39H,4,11-16,19,21H2,1H3,(H,34,40)(H,35,36,37).

What are the key properties of 5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?

5-[5-fluoro-2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 605.74 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 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-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).