N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C24H24N4O3S — CID 93480287

About N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480287) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480287
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• SMILES: COc1ccccc1[C@H](Nc1nc(C)cc(C)n1)c1cc(C)sc1NC(=O)c1ccco1
• InChI: InChI=1S/C24H24N4O3S/c1-14-12-15(2)26-24(25-14)27-21(17-8-5-6-9-19(17)30-4)18-13-16(3)32-23(18)28-22(29)20-10-7-11-31-20/h5-13,21H,1-4H3,(H,28,29)(H,25,26,27)/t21-/m0/s1
• InChIKey: LMMQFJXPNXNGIP-NRFANRHFSA-N
• XLogP: 5.52
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 93480287) is N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is COc1ccccc1[C@H](Nc1nc(C)cc(C)n1)c1cc(C)sc1NC(=O)c1ccco1.

What is the InChIKey of N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is LMMQFJXPNXNGIP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14-12-15(2)26-24(25-14)27-21(17-8-5-6-9-19(17)30-4)18-13-16(3)32-23(18)28-22(29)20-10-7-11-31-20/h5-13,21H,1-4H3,(H,28,29)(H,25,26,27)/t21-/m0/s1.

What are the key properties of N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).