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

C33H39N5O4S — CID 59777070

IUPAC5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(OCCCN5CCC(CO)CC5)cc4)n3)s2)c1
InChIInChI=1S/C33H39N5O4S/c1-41-28-5-2-4-24(22-28)12-16-34-32(40)31-11-10-30(43-31)29-13-17-35-33(37-29)36-26-6-8-27(9-7-26)42-21-3-18-38-19-14-25(23-39)15-20-38/h2,4-11,13,17,22,25,39H,3,12,14-16,18-21,23H2,1H3,(H,34,40)(H,35,36,37)
InChIKeyWMYPRYSAYJMDDL-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.40
Rot. Bonds14

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

5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 59777070) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID59777070
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(OCCCN5CCC(CO)CC5)cc4)n3)s2)c1
InChIInChI=1S/C33H39N5O4S/c1-41-28-5-2-4-24(22-28)12-16-34-32(40)31-11-10-30(43-31)29-13-17-35-33(37-29)36-26-6-8-27(9-7-26)42-21-3-18-38-19-14-25(23-39)15-20-38/h2,4-11,13,17,22,25,39H,3,12,14-16,18-21,23H2,1H3,(H,34,40)(H,35,36,37)
InChIKeyWMYPRYSAYJMDDL-UHFFFAOYSA-N
XLogP5.40
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.40
H-Bond Donors ≤ 53
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-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (CID 59777070) is 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(OCCCN5CCC(CO)CC5)cc4)n3)s2)c1.
What is the InChIKey of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is WMYPRYSAYJMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-41-28-5-2-4-24(22-28)12-16-34-32(40)31-11-10-30(43-31)29-13-17-35-33(37-29)36-26-6-8-27(9-7-26)42-21-3-18-38-19-14-25(23-39)15-20-38/h2,4-11,13,17,22,25,39H,3,12,14-16,18-21,23H2,1H3,(H,34,40)(H,35,36,37).
What are the key properties of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 5.40, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).