2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride

C22H29ClN10O6 — CID 54610658

IUPAC2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride
SMILESCC(=O)N(C)C.Cl.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nnc2n1
InChIInChI=1S/C18H19N9O5.C4H9NO.ClH/c19-14-13-15(25-18(20)24-14)27-26-11(23-13)7-21-9-3-1-8(2-4-9)16(30)22-10(17(31)32)5-6-12(28)29;1-4(6)5(2)3;/h1-4,10,21H,5-7H2,(H,22,30)(H,28,29)(H,31,32)(H4,19,20,24,25,27);1-3H3;1H
InChIKeyGCBZTKWIYAQKEA-UHFFFAOYSA-N
MW564.99 g/mol
LogP0.16
Rot. Bonds9

About 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride

2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride (PubChem CID 54610658) has the molecular formula C22H29ClN10O6 and a molecular weight of 564.99 g/mol. Its IUPAC name is 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride
PubChem CID54610658
Molecular FormulaC22H29ClN10O6
Molecular Weight564.99 g/mol
Exact Mass564.20
IUPAC Name2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride
SMILESCC(=O)N(C)C.Cl.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nnc2n1
InChIInChI=1S/C18H19N9O5.C4H9NO.ClH/c19-14-13-15(25-18(20)24-14)27-26-11(23-13)7-21-9-3-1-8(2-4-9)16(30)22-10(17(31)32)5-6-12(28)29;1-4(6)5(2)3;/h1-4,10,21H,5-7H2,(H,22,30)(H,28,29)(H,31,32)(H4,19,20,24,25,27);1-3H3;1H
InChIKeyGCBZTKWIYAQKEA-UHFFFAOYSA-N
XLogP0.16
TPSA252.53 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2S)-2-[[4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 14077673
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
CID 69344084
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride (CID 54610658) is 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride is CC(=O)N(C)C.Cl.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nnc2n1.
What is the InChIKey of 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride?
The InChIKey is GCBZTKWIYAQKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O5.C4H9NO.ClH/c19-14-13-15(25-18(20)24-14)27-26-11(23-13)7-21-9-3-1-8(2-4-9)16(30)22-10(17(31)32)5-6-12(28)29;1-4(6)5(2)3;/h1-4,10,21H,5-7H2,(H,22,30)(H,28,29)(H,31,32)(H4,19,20,24,25,27);1-3H3;1H.
What are the key properties of 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride?
2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride has a molecular weight of 564.99 g/mol, XLogP of 0.16, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 54610658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).