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

C27H35N9O2 — CID 154702441

IUPAC6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CN5CCN(C)CC5)cc4)nc3)c2n1
InChIInChI=1S/C27H35N9O2/c1-3-4-15-38-26-32-24(28)23-25(33-26)36(27(37)31-23)18-20-7-10-22(29-16-20)30-21-8-5-19(6-9-21)17-35-13-11-34(2)12-14-35/h5-10,16H,3-4,11-15,17-18H2,1-2H3,(H,29,30)(H,31,37)(H2,28,32,33)
InChIKeyFIJKPPKXIILUOI-UHFFFAOYSA-N
MW517.64 g/mol
LogP2.82
Rot. Bonds10

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

6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702441) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702441
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CN5CCN(C)CC5)cc4)nc3)c2n1
InChIInChI=1S/C27H35N9O2/c1-3-4-15-38-26-32-24(28)23-25(33-26)36(27(37)31-23)18-20-7-10-22(29-16-20)30-21-8-5-19(6-9-21)17-35-13-11-34(2)12-14-35/h5-10,16H,3-4,11-15,17-18H2,1-2H3,(H,29,30)(H,31,37)(H2,28,32,33)
InChIKeyFIJKPPKXIILUOI-UHFFFAOYSA-N
XLogP2.82
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 52.82
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-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702441) is 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CN5CCN(C)CC5)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is FIJKPPKXIILUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-3-4-15-38-26-32-24(28)23-25(33-26)36(27(37)31-23)18-20-7-10-22(29-16-20)30-21-8-5-19(6-9-21)17-35-13-11-34(2)12-14-35/h5-10,16H,3-4,11-15,17-18H2,1-2H3,(H,29,30)(H,31,37)(H2,28,32,33).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 517.64 g/mol, XLogP of 2.82, 10 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-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).