4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide

C20H23N7O3 — CID 136598064

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
SMILESCCC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H23N7O3/c1-2-15(28)4-3-9-22-18(29)12-5-7-13(8-6-12)23-10-14-11-24-17-16(25-14)19(30)27-20(21)26-17/h5-8,11,23H,2-4,9-10H2,1H3,(H,22,29)(H3,21,24,26,27,30)
InChIKeyHRTGWHLRDNZJGP-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.40
Rot. Bonds9

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide (PubChem CID 136598064) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
PubChem CID136598064
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
SMILESCCC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H23N7O3/c1-2-15(28)4-3-9-22-18(29)12-5-7-13(8-6-12)23-10-14-11-24-17-16(25-14)19(30)27-20(21)26-17/h5-8,11,23H,2-4,9-10H2,1H3,(H,22,29)(H3,21,24,26,27,30)
InChIKeyHRTGWHLRDNZJGP-UHFFFAOYSA-N
XLogP1.40
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
CID 143669581
N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 144728169
4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide
CID 143991775
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid
CID 166558082
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde
CID 143878031
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide (CID 136598064) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide is CCC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide?
The InChIKey is HRTGWHLRDNZJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-2-15(28)4-3-9-22-18(29)12-5-7-13(8-6-12)23-10-14-11-24-17-16(25-14)19(30)27-20(21)26-17/h5-8,11,23H,2-4,9-10H2,1H3,(H,22,29)(H3,21,24,26,27,30).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide has a molecular weight of 409.45 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide is sourced from PubChem (CID 136598064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).