6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one

C41H52N12O6 — CID 126746255

IUPAC6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(NC2CCCN2Cc2cccc(Cn3c(=O)[nH]c4c(N)nc(OCC5CC5)nc43)c2)c2[nH]c(=O)n(Cc3cccc(CNCC(C)(C)O)c3)c2n1
InChIInChI=1S/C41H52N12O6/c1-41(2,56)24-43-19-26-7-4-9-28(17-26)21-53-36-32(46-40(53)55)34(48-38(50-36)58-16-15-57-3)44-30-11-6-14-51(30)20-27-8-5-10-29(18-27)22-52-35-31(45-39(52)54)33(42)47-37(49-35)59-23-25-12-13-25/h4-5,7-10,17-18,25,30,43,56H,6,11-16,19-24H2,1-3H3,(H,45,54)(H,46,55)(H2,42,47,49)(H,44,48,50)
InChIKeyJIPBRHUVSVRRBI-UHFFFAOYSA-N
MW808.94 g/mol
LogP2.94
Rot. Bonds19

About 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one

6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 126746255) has the molecular formula C41H52N12O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID126746255
Molecular FormulaC41H52N12O6
Molecular Weight808.94 g/mol
Exact Mass808.41
IUPAC Name6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(NC2CCCN2Cc2cccc(Cn3c(=O)[nH]c4c(N)nc(OCC5CC5)nc43)c2)c2[nH]c(=O)n(Cc3cccc(CNCC(C)(C)O)c3)c2n1
InChIInChI=1S/C41H52N12O6/c1-41(2,56)24-43-19-26-7-4-9-28(17-26)21-53-36-32(46-40(53)55)34(48-38(50-36)58-16-15-57-3)44-30-11-6-14-51(30)20-27-8-5-10-29(18-27)22-52-35-31(45-39(52)54)33(42)47-37(49-35)59-23-25-12-13-25/h4-5,7-10,17-18,25,30,43,56H,6,11-16,19-24H2,1-3H3,(H,45,54)(H,46,55)(H2,42,47,49)(H,44,48,50)
InChIKeyJIPBRHUVSVRRBI-UHFFFAOYSA-N
XLogP2.94
TPSA228.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one (CID 126746255) is 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one is COCCOc1nc(NC2CCCN2Cc2cccc(Cn3c(=O)[nH]c4c(N)nc(OCC5CC5)nc43)c2)c2[nH]c(=O)n(Cc3cccc(CNCC(C)(C)O)c3)c2n1.
What is the InChIKey of 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is JIPBRHUVSVRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N12O6/c1-41(2,56)24-43-19-26-7-4-9-28(17-26)21-53-36-32(46-40(53)55)34(48-38(50-36)58-16-15-57-3)44-30-11-6-14-51(30)20-27-8-5-10-29(18-27)22-52-35-31(45-39(52)54)33(42)47-37(49-35)59-23-25-12-13-25/h4-5,7-10,17-18,25,30,43,56H,6,11-16,19-24H2,1-3H3,(H,45,54)(H,46,55)(H2,42,47,49)(H,44,48,50).
What are the key properties of 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 808.94 g/mol, XLogP of 2.94, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 126746255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).