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

C32H37N5O4S — CID 59777077

IUPAC5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)n3)s2)c1
InChIInChI=1S/C32H37N5O4S/c1-40-26-7-2-5-24(19-26)21-34-31(39)30-10-9-29(42-30)28-11-14-33-32(36-28)35-25-6-3-8-27(20-25)41-18-4-15-37-16-12-23(22-38)13-17-37/h2-3,5-11,14,19-20,23,38H,4,12-13,15-18,21-22H2,1H3,(H,34,39)(H,33,35,36)
InChIKeyNAHVUVJFODFKDK-UHFFFAOYSA-N
MW587.75 g/mol
LogP5.36
Rot. Bonds13

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

5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777077) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777077
Molecular FormulaC32H37N5O4S
Molecular Weight587.75 g/mol
Exact Mass587.26
IUPAC Name5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)n3)s2)c1
InChIInChI=1S/C32H37N5O4S/c1-40-26-7-2-5-24(19-26)21-34-31(39)30-10-9-29(42-30)28-11-14-33-32(36-28)35-25-6-3-8-27(20-25)41-18-4-15-37-16-12-23(22-38)13-17-37/h2-3,5-11,14,19-20,23,38H,4,12-13,15-18,21-22H2,1H3,(H,34,39)(H,33,35,36)
InChIKeyNAHVUVJFODFKDK-UHFFFAOYSA-N
XLogP5.36
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 55.36
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-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777077) is 5-[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-[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-[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(-c3ccnc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)n3)s2)c1.
What is the InChIKey of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is NAHVUVJFODFKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-40-26-7-2-5-24(19-26)21-34-31(39)30-10-9-29(42-30)28-11-14-33-32(36-28)35-25-6-3-8-27(20-25)41-18-4-15-37-16-12-23(22-38)13-17-37/h2-3,5-11,14,19-20,23,38H,4,12-13,15-18,21-22H2,1H3,(H,34,39)(H,33,35,36).
What are the key properties of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[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 587.75 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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 59777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).