1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

C44H55FN10O3 — CID 155327876

IUPAC1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CC(F)C(CCCCOc5nc(N)c6[nH]cc(Cc7ccc(CN8CCC(O)C8)cc7)c6n5)C4)cc3)c2n1
InChIInChI=1S/C44H55FN10O3/c1-2-3-17-57-43-50-37-33(21-48-39(37)41(46)52-43)20-29-9-13-31(14-10-29)24-55-25-32(36(45)27-55)6-4-5-18-58-44-51-38-34(22-49-40(38)42(47)53-44)19-28-7-11-30(12-8-28)23-54-16-15-35(56)26-54/h7-14,21-22,32,35-36,48-49,56H,2-6,15-20,23-27H2,1H3,(H2,46,50,52)(H2,47,51,53)
InChIKeyQYDNXFOBIANDNG-UHFFFAOYSA-N
MW790.99 g/mol
LogP6.34
Rot. Bonds18

About 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 155327876) has the molecular formula C44H55FN10O3 and a molecular weight of 790.99 g/mol. Its IUPAC name is 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID155327876
Molecular FormulaC44H55FN10O3
Molecular Weight790.99 g/mol
Exact Mass790.44
IUPAC Name1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CC(F)C(CCCCOc5nc(N)c6[nH]cc(Cc7ccc(CN8CCC(O)C8)cc7)c6n5)C4)cc3)c2n1
InChIInChI=1S/C44H55FN10O3/c1-2-3-17-57-43-50-37-33(21-48-39(37)41(46)52-43)20-29-9-13-31(14-10-29)24-55-25-32(36(45)27-55)6-4-5-18-58-44-51-38-34(22-49-40(38)42(47)53-44)19-28-7-11-30(12-8-28)23-54-16-15-35(56)26-54/h7-14,21-22,32,35-36,48-49,56H,2-6,15-20,23-27H2,1H3,(H2,46,50,52)(H2,47,51,53)
InChIKeyQYDNXFOBIANDNG-UHFFFAOYSA-N
XLogP6.34
TPSA180.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 155327876) is 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CC(F)C(CCCCOc5nc(N)c6[nH]cc(Cc7ccc(CN8CCC(O)C8)cc7)c6n5)C4)cc3)c2n1.
What is the InChIKey of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is QYDNXFOBIANDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FN10O3/c1-2-3-17-57-43-50-37-33(21-48-39(37)41(46)52-43)20-29-9-13-31(14-10-29)24-55-25-32(36(45)27-55)6-4-5-18-58-44-51-38-34(22-49-40(38)42(47)53-44)19-28-7-11-30(12-8-28)23-54-16-15-35(56)26-54/h7-14,21-22,32,35-36,48-49,56H,2-6,15-20,23-27H2,1H3,(H2,46,50,52)(H2,47,51,53).
What are the key properties of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 790.99 g/mol, XLogP of 6.34, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155327876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).