6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C₃₉H₄₉FN₁₀O₃ — CID 123910621

About 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 123910621) has the molecular formula C₃₉H₄₉FN₁₀O₃ and a molecular weight of 724.89 g/mol. Its IUPAC name is 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• PubChem CID: 123910621
• Molecular Formula: C₃₉H₄₉FN₁₀O₃
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.40
• IUPAC Name: 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• SMILES: CCCC(CCO)Nc1nc(N)nc2cc(CCCC(CCO)Nc3nc(N)nc4ccn(Cc5ccccc5OC)c34)n(Cc3ccccc3F)c12
• InChI: InChI=1S/C39H49FN10O3/c1-3-9-27(17-20-51)43-37-35-32(46-39(42)48-37)22-29(50(35)24-25-10-4-6-14-30(25)40)13-8-12-28(18-21-52)44-36-34-31(45-38(41)47-36)16-19-49(34)23-26-11-5-7-15-33(26)53-2/h4-7,10-11,14-16,19,22,27-28,51-52H,3,8-9,12-13,17-18,20-21,23-24H2,1-2H3,(H3,41,44,45,47)(H3,42,43,46,48)
• InChIKey: WOOPPVLGFUECFG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 187.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The IUPAC name of 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 123910621) is 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

What is the SMILES notation for 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The canonical SMILES for 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCC(CCO)Nc1nc(N)nc2cc(CCCC(CCO)Nc3nc(N)nc4ccn(Cc5ccccc5OC)c34)n(Cc3ccccc3F)c12.

What is the InChIKey of 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The InChIKey is WOOPPVLGFUECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN10O3/c1-3-9-27(17-20-51)43-37-35-32(46-39(42)48-37)22-29(50(35)24-25-10-4-6-14-30(25)40)13-8-12-28(18-21-52)44-36-34-31(45-38(41)47-36)16-19-49(34)23-26-11-5-7-15-33(26)53-2/h4-7,10-11,14-16,19,22,27-28,51-52H,3,8-9,12-13,17-18,20-21,23-24H2,1-2H3,(H3,41,44,45,47)(H3,42,43,46,48).

What are the key properties of 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 724.89 g/mol, XLogP of 5.73, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[(2-fluorophenyl)methyl]-4-(1-hydroxyhexan-3-ylamino)pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 123910621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123910621 — identifiers, structure, computed properties (public domain)

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