potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

C16H11KN4O5 — CID 59461545

IUPACpotassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)[O-])ncnc23)c1.[K+]
InChIInChI=1S/C16H12N4O5.K/c1-25-16(24)9-4-2-3-8(5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;/h2-7,17H,1H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyKGTHSFZRNGNJNT-UHFFFAOYSA-M
MW378.39 g/mol
LogP-2.64
Rot. Bonds4

About potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59461545) has the molecular formula C16H11KN4O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namepotassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID59461545
Molecular FormulaC16H11KN4O5
Molecular Weight378.39 g/mol
Exact Mass378.04
IUPAC Namepotassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)[O-])ncnc23)c1.[K+]
InChIInChI=1S/C16H12N4O5.K/c1-25-16(24)9-4-2-3-8(5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;/h2-7,17H,1H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyKGTHSFZRNGNJNT-UHFFFAOYSA-M
XLogP-2.64
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
methyl 4-({[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}amino)benzenecarboxylate
CID 1472422
Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
Ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914631
US8785489, ethyl 5-{4-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-5-yl}-1H-indole-2-carboxylate
CID 45377002
US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 66989565
5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,7-dimethyl-1H-indole-2-carboxamide
CID 71233869
US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 86766615
methyl 7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylate
CID 89866714
methyl 5-[(2-methylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891847
methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137941
Methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227258

Frequently Asked Questions

What is the IUPAC name of potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 59461545) is potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)[O-])ncnc23)c1.[K+].
What is the InChIKey of potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is KGTHSFZRNGNJNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O5.K/c1-25-16(24)9-4-2-3-8(5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;/h2-7,17H,1H3,(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 378.39 g/mol, XLogP of -2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59461545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).