6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C23H26F2N8O3 — CID 154702420

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)nc4)nc3)c2n1
InChIInChI=1S/C23H26F2N8O3/c1-2-3-8-35-22-31-20(26)19-21(32-22)33(23(34)30-19)13-14-4-7-18(29-9-14)36-16-6-5-15(28-11-16)10-27-12-17(24)25/h4-7,9,11,17,27H,2-3,8,10,12-13H2,1H3,(H,30,34)(H2,26,31,32)
InChIKeyIRCRTVPRFIJIOL-UHFFFAOYSA-N
MW500.51 g/mol
LogP2.87
Rot. Bonds12

About 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702420) has the molecular formula C23H26F2N8O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702420
Molecular FormulaC23H26F2N8O3
Molecular Weight500.51 g/mol
Exact Mass500.21
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)nc4)nc3)c2n1
InChIInChI=1S/C23H26F2N8O3/c1-2-3-8-35-22-31-20(26)19-21(32-22)33(23(34)30-19)13-14-4-7-18(29-9-14)36-16-6-5-15(28-11-16)10-27-12-17(24)25/h4-7,9,11,17,27H,2-3,8,10,12-13H2,1H3,(H,30,34)(H2,26,31,32)
InChIKeyIRCRTVPRFIJIOL-UHFFFAOYSA-N
XLogP2.87
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702420) is 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is IRCRTVPRFIJIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O3/c1-2-3-8-35-22-31-20(26)19-21(32-22)33(23(34)30-19)13-14-4-7-18(29-9-14)36-16-6-5-15(28-11-16)10-27-12-17(24)25/h4-7,9,11,17,27H,2-3,8,10,12-13H2,1H3,(H,30,34)(H2,26,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 500.51 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).