3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide

C26H33N11O3 — CID 22102973

IUPAC3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CCCCN)N3)c1
InChIInChI=1S/C26H33N11O3/c1-37(2)18-10-9-14(21(28)29)12-19(18)40-24-20-22(33-17(23(38)34-20)8-3-4-11-27)35-26(36-24)39-16-7-5-6-15(13-16)32-25(30)31/h5-7,9-10,12-13,17H,3-4,8,11,27H2,1-2H3,(H3,28,29)(H,34,38)(H4,30,31,32)(H,33,35,36)
InChIKeyBMYYWNACULMMKO-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.18
Rot. Bonds11

About 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide

3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide (PubChem CID 22102973) has the molecular formula C26H33N11O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide
PubChem CID22102973
Molecular FormulaC26H33N11O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC Name3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CCCCN)N3)c1
InChIInChI=1S/C26H33N11O3/c1-37(2)18-10-9-14(21(28)29)12-19(18)40-24-20-22(33-17(23(38)34-20)8-3-4-11-27)35-26(36-24)39-16-7-5-6-15(13-16)32-25(30)31/h5-7,9-10,12-13,17H,3-4,8,11,27H2,1-2H3,(H3,28,29)(H,34,38)(H4,30,31,32)(H,33,35,36)
InChIKeyBMYYWNACULMMKO-UHFFFAOYSA-N
XLogP2.18
TPSA228.90 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 52.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide?
The IUPAC name of 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide (CID 22102973) is 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide.
What is the SMILES notation for 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide?
The canonical SMILES for 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CCCCN)N3)c1.
What is the InChIKey of 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide?
The InChIKey is BMYYWNACULMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N11O3/c1-37(2)18-10-9-14(21(28)29)12-19(18)40-24-20-22(33-17(23(38)34-20)8-3-4-11-27)35-26(36-24)39-16-7-5-6-15(13-16)32-25(30)31/h5-7,9-10,12-13,17H,3-4,8,11,27H2,1-2H3,(H3,28,29)(H,34,38)(H4,30,31,32)(H,33,35,36).
What are the key properties of 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide?
3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide has a molecular weight of 547.62 g/mol, XLogP of 2.18, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide is sourced from PubChem (CID 22102973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).