5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

C27H34N4O3S — CID 93146574

About 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (PubChem CID 93146574) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
• PubChem CID: 93146574
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
• SMILES: CN(Cc1ccccc1)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)o2)n1
• InChI: InChI=1S/C27H34N4O3S/c1-27(2,3)23-15-24(31(4)17-19-9-6-5-7-10-19)30-26(29-23)35-18-21-12-13-22(34-21)25(32)28-16-20-11-8-14-33-20/h5-7,9-10,12-13,15,20H,8,11,14,16-18H2,1-4H3,(H,28,32)/t20-/m0/s1
• InChIKey: DRSSKBOZZMBMAF-FQEVSTJZSA-N
• XLogP: 5.20
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (CID 93146574) is 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is CN(Cc1ccccc1)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)o2)n1.

What is the InChIKey of 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The InChIKey is DRSSKBOZZMBMAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-27(2,3)23-15-24(31(4)17-19-9-6-5-7-10-19)30-26(29-23)35-18-21-12-13-22(34-21)25(32)28-16-20-11-8-14-33-20/h5-7,9-10,12-13,15,20H,8,11,14,16-18H2,1-4H3,(H,28,32)/t20-/m0/s1.

What are the key properties of 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93146574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).