N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C29H31N5O4S — CID 71082036

About N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 71082036) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 71082036
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: COc1cc(O)cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1
• InChI: InChI=1S/C29H31N5O4S/c1-37-24-17-21(16-23(35)18-24)19-31-28(36)27-6-5-26(39-27)25-7-9-30-29(33-25)32-22-4-2-3-20(15-22)8-10-34-11-13-38-14-12-34/h2-7,9,15-18,35H,8,10-14,19H2,1H3,(H,31,36)(H,30,32,33)
• InChIKey: NLLVETOQPWQXGJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 71082036) is N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cc(O)cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1.

What is the InChIKey of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is NLLVETOQPWQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-37-24-17-21(16-23(35)18-24)19-31-28(36)27-6-5-26(39-27)25-7-9-30-29(33-25)32-22-4-2-3-20(15-22)8-10-34-11-13-38-14-12-34/h2-7,9,15-18,35H,8,10-14,19H2,1H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71082036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).