6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

C25H31N7O5S — CID 154702404

IUPAC6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCS(C)(=O)=O)cc4)nc3)c2n1
InChIInChI=1S/C25H31N7O5S/c1-3-4-12-36-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)37-19-8-5-17(6-9-19)14-27-11-13-38(2,34)35/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyOMGCSPOURRFJGB-UHFFFAOYSA-N
MW541.63 g/mol
LogP2.25
Rot. Bonds13

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

6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702404) has the molecular formula C25H31N7O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702404
Molecular FormulaC25H31N7O5S
Molecular Weight541.63 g/mol
Exact Mass541.21
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCS(C)(=O)=O)cc4)nc3)c2n1
InChIInChI=1S/C25H31N7O5S/c1-3-4-12-36-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)37-19-8-5-17(6-9-19)14-27-11-13-38(2,34)35/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyOMGCSPOURRFJGB-UHFFFAOYSA-N
XLogP2.25
TPSA167.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702404) is 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCS(C)(=O)=O)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is OMGCSPOURRFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S/c1-3-4-12-36-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)37-19-8-5-17(6-9-19)14-27-11-13-38(2,34)35/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 541.63 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).