[(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-tert-butylphenyl)carbamate

C29H35N5O4 — CID 11911818

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-tert-butylphenyl)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-tert-butylphenyl)carbamate (PubChem CID 11911818) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 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-tert-butylphenyl)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-tert-butylphenyl)carbamate
• PubChem CID: 11911818
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• 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-tert-butylphenyl)carbamate
• SMILES: CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)Nc3ccc(C(C)(C)C)cc3)n2)cc1
• InChI: InChI=1S/C29H35N5O4/c1-29(2,3)19-8-10-20(11-9-19)31-28(35)38-24-17-37-25-23(16-36-26(24)25)33-27-30-15-14-22(32-27)18-6-12-21(13-7-18)34(4)5/h6-15,23-26H,16-17H2,1-5H3,(H,31,35)(H,30,32,33)/t23-,24+,25+,26+/m0/s1
• InChIKey: DOVNQOGHXLJQFP-BKKFENPESA-N
• XLogP: 4.70
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.70
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-tert-butylphenyl)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-tert-butylphenyl)carbamate (CID 11911818) 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-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)carbamate is CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)Nc3ccc(C(C)(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-tert-butylphenyl)carbamate?

The InChIKey is DOVNQOGHXLJQFP-BKKFENPESA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)19-8-10-20(11-9-19)31-28(35)38-24-17-37-25-23(16-36-26(24)25)33-27-30-15-14-22(32-27)18-6-12-21(13-7-18)34(4)5/h6-15,23-26H,16-17H2,1-5H3,(H,31,35)(H,30,32,33)/t23-,24+,25+,26+/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-tert-butylphenyl)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-tert-butylphenyl)carbamate has a molecular weight of 517.63 g/mol, XLogP of 4.70, 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-tert-butylphenyl)carbamate is sourced from PubChem (CID 11911818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).