6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one

C27H33N7O2S — CID 154584491

IUPAC6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)Sc3cc(CNC(C)C)ccc3N4C)c2n1
InChIInChI=1S/C27H33N7O2S/c1-5-6-11-36-26-31-24(28)23-25(32-26)34(27(35)30-23)15-18-8-10-20-22(13-18)37-21-12-17(14-29-16(2)3)7-9-19(21)33(20)4/h7-10,12-13,16,29H,5-6,11,14-15H2,1-4H3,(H,30,35)(H2,28,31,32)
InChIKeyVZAPQEUJSMDGBZ-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.66
Rot. Bonds9

About 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one (PubChem CID 154584491) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one
PubChem CID154584491
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC Name6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)Sc3cc(CNC(C)C)ccc3N4C)c2n1
InChIInChI=1S/C27H33N7O2S/c1-5-6-11-36-26-31-24(28)23-25(32-26)34(27(35)30-23)15-18-8-10-20-22(13-18)37-21-12-17(14-29-16(2)3)7-9-19(21)33(20)4/h7-10,12-13,16,29H,5-6,11,14-15H2,1-4H3,(H,30,35)(H2,28,31,32)
InChIKeyVZAPQEUJSMDGBZ-UHFFFAOYSA-N
XLogP4.66
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596134
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one (CID 154584491) is 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)Sc3cc(CNC(C)C)ccc3N4C)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one?
The InChIKey is VZAPQEUJSMDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-5-6-11-36-26-31-24(28)23-25(32-26)34(27(35)30-23)15-18-8-10-20-22(13-18)37-21-12-17(14-29-16(2)3)7-9-19(21)33(20)4/h7-10,12-13,16,29H,5-6,11,14-15H2,1-4H3,(H,30,35)(H2,28,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one has a molecular weight of 519.68 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154584491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).