[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate

C26H29N5O4 — CID 11911647

About [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate (PubChem CID 11911647) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate
• PubChem CID: 11911647
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate
• SMILES: Cc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(N(C)C)cc3)n2)cc1
• InChI: InChI=1S/C26H29N5O4/c1-16-4-8-18(9-5-16)28-26(32)35-22-15-34-23-21(14-33-24(22)23)30-25-27-13-12-20(29-25)17-6-10-19(11-7-17)31(2)3/h4-13,21-24H,14-15H2,1-3H3,(H,28,32)(H,27,29,30)/t21-,22+,23+,24+/m0/s1
• InChIKey: OBGQBWMSBUSRNL-OLKYXYMISA-N
• XLogP: 3.71
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate?

The IUPAC name of [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate (CID 11911647) is [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate.

What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate?

The canonical SMILES for [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(N(C)C)cc3)n2)cc1.

What is the InChIKey of [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate?

The InChIKey is OBGQBWMSBUSRNL-OLKYXYMISA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-4-8-18(9-5-16)28-26(32)35-22-15-34-23-21(14-33-24(22)23)30-25-27-13-12-20(29-25)17-6-10-19(11-7-17)31(2)3/h4-13,21-24H,14-15H2,1-3H3,(H,28,32)(H,27,29,30)/t21-,22+,23+,24+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate?

[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate has a molecular weight of 475.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 11911647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).