7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine

C51H63N5O7Si — CID 101343033

About 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine

7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 101343033) has the molecular formula C51H63N5O7Si and a molecular weight of 886.18 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
• PubChem CID: 101343033
• Molecular Formula: C51H63N5O7Si
• Molecular Weight: 886.18 g/mol
• Exact Mass: 885.45
• IUPAC Name: 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]42)cn3COCc2ccccc2)cc1
• InChI: InChI=1S/C51H63N5O7Si/c1-50(2,3)64(8,9)61-33-42-46-47(63-51(4,5)62-46)44(52-42)41-30-56(34-59-31-37-16-12-10-13-17-37)45-43(41)53-49(54-48(45)60-32-38-18-14-11-15-19-38)55(28-35-20-24-39(57-6)25-21-35)29-36-22-26-40(58-7)27-23-36/h10-27,30,42,44,46-47,52H,28-29,31-34H2,1-9H3/t42-,44+,46-,47+/m1/s1
• InChIKey: WQPZFBOMUBFJID-MIZDNANYSA-N
• XLogP: 9.96
• TPSA: 110.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.18
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 101343033) is 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]42)cn3COCc2ccccc2)cc1.

What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The InChIKey is WQPZFBOMUBFJID-MIZDNANYSA-N. The full InChI is InChI=1S/C51H63N5O7Si/c1-50(2,3)64(8,9)61-33-42-46-47(63-51(4,5)62-46)44(52-42)41-30-56(34-59-31-37-16-12-10-13-17-37)45-43(41)53-49(54-48(45)60-32-38-18-14-11-15-19-38)55(28-35-20-24-39(57-6)25-21-35)29-36-22-26-40(58-7)27-23-36/h10-27,30,42,44,46-47,52H,28-29,31-34H2,1-9H3/t42-,44+,46-,47+/m1/s1.

What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 886.18 g/mol, XLogP of 9.96, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 101343033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).