7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine

C47H53N9O8 — CID 163256679

About 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine

7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine (PubChem CID 163256679) has the molecular formula C47H53N9O8 and a molecular weight of 872.00 g/mol. Its IUPAC name is 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine
• PubChem CID: 163256679
• Molecular Formula: C47H53N9O8
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.40
• IUPAC Name: 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine
• SMILES: C/N=C/C=C(\N)c1cn([C@@H]2OC(C3(Nc4ccc5ccc(N(C)Cc6ccc(OC)cc6OC)nc5c4)CO3)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3OC)c12
• InChI: InChI=1S/C47H53N9O8/c1-46(2)63-40-41(64-46)45(56-24-33(34(48)17-18-49-3)39-43(51-26-52-44(39)56)50-22-28-10-14-31(57-5)20-36(28)59-7)62-42(40)47(25-61-47)54-30-13-9-27-12-16-38(53-35(27)19-30)55(4)23-29-11-15-32(58-6)21-37(29)60-8/h9-21,24,26,40-42,45,54H,22-23,25,48H2,1-8H3,(H,50,51,52)/b34-17-,49-18+/t40-,41+,42?,45+,47?/m0/s1
• InChIKey: YAJZUEHQTFOEOD-MNIYLJFBSA-N
• XLogP: 6.52
• TPSA: 186.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine?

The IUPAC name of 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine (CID 163256679) is 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine.

What is the SMILES notation for 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine?

The canonical SMILES for 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine is C/N=C/C=C(\N)c1cn([C@@H]2OC(C3(Nc4ccc5ccc(N(C)Cc6ccc(OC)cc6OC)nc5c4)CO3)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3OC)c12.

What is the InChIKey of 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine?

The InChIKey is YAJZUEHQTFOEOD-MNIYLJFBSA-N. The full InChI is InChI=1S/C47H53N9O8/c1-46(2)63-40-41(64-46)45(56-24-33(34(48)17-18-49-3)39-43(51-26-52-44(39)56)50-22-28-10-14-31(57-5)20-36(28)59-7)62-42(40)47(25-61-47)54-30-13-9-27-12-16-38(53-35(27)19-30)55(4)23-29-11-15-32(58-6)21-37(29)60-8/h9-21,24,26,40-42,45,54H,22-23,25,48H2,1-8H3,(H,50,51,52)/b34-17-,49-18+/t40-,41+,42?,45+,47?/m0/s1.

What are the key properties of 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine?

7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine has a molecular weight of 872.00 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine is sourced from PubChem (CID 163256679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).