[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate

C27H30N4O4 — CID 162894218

About [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate

[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 162894218) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
• PubChem CID: 162894218
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
• SMILES: CC(C)(C)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C27H30N4O4/c1-27(2,3)18-9-11-19(12-10-18)29-26(32)35-22-16-34-23-21(15-33-24(22)23)31-25-28-14-13-20(30-25)17-7-5-4-6-8-17/h4-14,21-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t21-,22-,23-,24+/m0/s1
• InChIKey: SGFDXISAAICSIR-NEWJYFPISA-N
• XLogP: 4.64
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?

The IUPAC name of [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate (CID 162894218) is [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate.

What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?

The canonical SMILES for [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate is CC(C)(C)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccccc3)n2)cc1.

What is the InChIKey of [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?

The InChIKey is SGFDXISAAICSIR-NEWJYFPISA-N. The full InChI is InChI=1S/C27H30N4O4/c1-27(2,3)18-9-11-19(12-10-18)29-26(32)35-22-16-34-23-21(15-33-24(22)23)31-25-28-14-13-20(30-25)17-7-5-4-6-8-17/h4-14,21-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t21-,22-,23-,24+/m0/s1.

What are the key properties of [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?

[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 162894218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).