4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide

C19H23N7O3 — CID 136628232

IUPAC4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
SMILESCCCC(C=O)NC(=O)c1ccc(NCC2=Nc3c(nc(N)[nH]c3=O)NC2)cc1
InChIInChI=1S/C19H23N7O3/c1-2-3-13(10-27)24-17(28)11-4-6-12(7-5-11)21-8-14-9-22-16-15(23-14)18(29)26-19(20)25-16/h4-7,10,13,21H,2-3,8-9H2,1H3,(H,24,28)(H4,20,22,25,26,29)
InChIKeyURLBSGJZHXHZFA-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.06
Rot. Bonds8

About 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide

4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide (PubChem CID 136628232) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
PubChem CID136628232
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
SMILESCCCC(C=O)NC(=O)c1ccc(NCC2=Nc3c(nc(N)[nH]c3=O)NC2)cc1
InChIInChI=1S/C19H23N7O3/c1-2-3-13(10-27)24-17(28)11-4-6-12(7-5-11)21-8-14-9-22-16-15(23-14)18(29)26-19(20)25-16/h4-7,10,13,21H,2-3,8-9H2,1H3,(H,24,28)(H4,20,22,25,26,29)
InChIKeyURLBSGJZHXHZFA-UHFFFAOYSA-N
XLogP1.06
TPSA154.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyloxy-5-oxopentanoic acid
CID 153313446
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
CID 135476773
calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
CID 172854023
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
CID 137203325
N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
CID 137062203
4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135723200
N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 136598445
(2R)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135665655
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135612787
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
2-[[4-[(2-amino-5-ethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135471855

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide (CID 136628232) is 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide is CCCC(C=O)NC(=O)c1ccc(NCC2=Nc3c(nc(N)[nH]c3=O)NC2)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide?
The InChIKey is URLBSGJZHXHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-2-3-13(10-27)24-17(28)11-4-6-12(7-5-11)21-8-14-9-22-16-15(23-14)18(29)26-19(20)25-16/h4-7,10,13,21H,2-3,8-9H2,1H3,(H,24,28)(H4,20,22,25,26,29).
What are the key properties of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide?
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide has a molecular weight of 397.44 g/mol, XLogP of 1.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide is sourced from PubChem (CID 136628232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).