N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C23H23N5O2S — CID 93480387

About N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480387) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480387
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cc(C)nc(N[C@@H](c2ccncc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1
• InChI: InChI=1S/C23H23N5O2S/c1-13-12-14(2)26-23(25-13)27-20(17-7-9-24-10-8-17)19-15(3)16(4)31-22(19)28-21(29)18-6-5-11-30-18/h5-12,20H,1-4H3,(H,28,29)(H,25,26,27)/t20-/m0/s1
• InChIKey: OCWLPMWPQAWGNS-FQEVSTJZSA-N
• XLogP: 5.21
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	5.21
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]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 93480387) is N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C)nc(N[C@@H](c2ccncc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1.

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

The InChIKey is OCWLPMWPQAWGNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-13-12-14(2)26-23(25-13)27-20(17-7-9-24-10-8-17)19-15(3)16(4)31-22(19)28-21(29)18-6-5-11-30-18/h5-12,20H,1-4H3,(H,28,29)(H,25,26,27)/t20-/m0/s1.

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

N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 5.21, 6 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]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).