5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

C24H22N4O2S — CID 58879914

IUPAC5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CO)c4)n3)s2)c1
InChIInChI=1S/C24H22N4O2S/c1-16-4-2-5-17(12-16)14-26-23(30)22-9-8-21(31-22)20-10-11-25-24(28-20)27-19-7-3-6-18(13-19)15-29/h2-13,29H,14-15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyASMNVDMXJHWGHU-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.68
Rot. Bonds7

About 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 58879914) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
PubChem CID58879914
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CO)c4)n3)s2)c1
InChIInChI=1S/C24H22N4O2S/c1-16-4-2-5-17(12-16)14-26-23(30)22-9-8-21(31-22)20-10-11-25-24(28-20)27-19-7-3-6-18(13-19)15-29/h2-13,29H,14-15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyASMNVDMXJHWGHU-UHFFFAOYSA-N
XLogP4.68
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (CID 58879914) is 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is Cc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CO)c4)n3)s2)c1.
What is the InChIKey of 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ASMNVDMXJHWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-4-2-5-17(12-16)14-26-23(30)22-9-8-21(31-22)20-10-11-25-24(28-20)27-19-7-3-6-18(13-19)15-29/h2-13,29H,14-15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 58879914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).