6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

C24H28F2N8O2 — CID 154702436

IUPAC6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CNCC(F)F)cc4)nc3)c2n1
InChIInChI=1S/C24H28F2N8O2/c1-2-3-10-36-23-32-21(27)20-22(33-23)34(24(35)31-20)14-16-6-9-19(29-12-16)30-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,29,30)(H,31,35)(H2,27,32,33)
InChIKeyHDKNBSHKUGHLDM-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.42
Rot. Bonds12

About 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702436) has the molecular formula C24H28F2N8O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702436
Molecular FormulaC24H28F2N8O2
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CNCC(F)F)cc4)nc3)c2n1
InChIInChI=1S/C24H28F2N8O2/c1-2-3-10-36-23-32-21(27)20-22(33-23)34(24(35)31-20)14-16-6-9-19(29-12-16)30-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,29,30)(H,31,35)(H2,27,32,33)
InChIKeyHDKNBSHKUGHLDM-UHFFFAOYSA-N
XLogP3.42
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702436) is 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CNCC(F)F)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is HDKNBSHKUGHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O2/c1-2-3-10-36-23-32-21(27)20-22(33-23)34(24(35)31-20)14-16-6-9-19(29-12-16)30-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,29,30)(H,31,35)(H2,27,32,33).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 498.54 g/mol, XLogP of 3.42, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).