6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C26H33N9O3 — CID 154702422

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCN(C)CC5)nc4)nc3)c2n1
InChIInChI=1S/C26H33N9O3/c1-3-4-13-37-25-31-23(27)22-24(32-25)35(26(36)30-22)16-18-5-8-21(29-14-18)38-20-7-6-19(28-15-20)17-34-11-9-33(2)10-12-34/h5-8,14-15H,3-4,9-13,16-17H2,1-2H3,(H,30,36)(H2,27,31,32)
InChIKeyOPJZIGJITNOFLF-UHFFFAOYSA-N
MW519.61 g/mol
LogP2.26
Rot. Bonds10

About 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702422) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702422
Molecular FormulaC26H33N9O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCN(C)CC5)nc4)nc3)c2n1
InChIInChI=1S/C26H33N9O3/c1-3-4-13-37-25-31-23(27)22-24(32-25)35(26(36)30-22)16-18-5-8-21(29-14-18)38-20-7-6-19(28-15-20)17-34-11-9-33(2)10-12-34/h5-8,14-15H,3-4,9-13,16-17H2,1-2H3,(H,30,36)(H2,27,31,32)
InChIKeyOPJZIGJITNOFLF-UHFFFAOYSA-N
XLogP2.26
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
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-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702422) is 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCN(C)CC5)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is OPJZIGJITNOFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-3-4-13-37-25-31-23(27)22-24(32-25)35(26(36)30-22)16-18-5-8-21(29-14-18)38-20-7-6-19(28-15-20)17-34-11-9-33(2)10-12-34/h5-8,14-15H,3-4,9-13,16-17H2,1-2H3,(H,30,36)(H2,27,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 519.61 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).