6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C28H28N14O6 — CID 158642151

IUPAC6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC(=O)c1cnc(Nc2cncnc2)c(C(=O)O)n1.CNC(=O)c1nn(C)cc1NC(=O)c1nc(C(C)O)cnc1Nc1cncnc1
InChIInChI=1S/C17H19N9O3.C11H9N5O3/c1-9(27)11-6-21-15(22-10-4-19-8-20-5-10)14(23-11)17(29)24-12-7-26(3)25-13(12)16(28)18-2;1-6(17)8-4-14-10(9(16-8)11(18)19)15-7-2-12-5-13-3-7/h4-9,27H,1-3H3,(H,18,28)(H,21,22)(H,24,29);2-5H,1H3,(H,14,15)(H,18,19)
InChIKeyIANGEZFOORWEQK-UHFFFAOYSA-N
MW656.62 g/mol
LogP1.32
Rot. Bonds10

About 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 158642151) has the molecular formula C28H28N14O6 and a molecular weight of 656.62 g/mol. Its IUPAC name is 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID158642151
Molecular FormulaC28H28N14O6
Molecular Weight656.62 g/mol
Exact Mass656.23
IUPAC Name6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC(=O)c1cnc(Nc2cncnc2)c(C(=O)O)n1.CNC(=O)c1nn(C)cc1NC(=O)c1nc(C(C)O)cnc1Nc1cncnc1
InChIInChI=1S/C17H19N9O3.C11H9N5O3/c1-9(27)11-6-21-15(22-10-4-19-8-20-5-10)14(23-11)17(29)24-12-7-26(3)25-13(12)16(28)18-2;1-6(17)8-4-14-10(9(16-8)11(18)19)15-7-2-12-5-13-3-7/h4-9,27H,1-3H3,(H,18,28)(H,21,22)(H,24,29);2-5H,1H3,(H,14,15)(H,18,19)
InChIKeyIANGEZFOORWEQK-UHFFFAOYSA-N
XLogP1.32
TPSA277.80 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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Related Compounds

6-cyclopropyl-N-[6-cyclopropyl-2-(methylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548335
[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate
CID 130443063
1-[1-[[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470951
4-[[cyclopropylidene-[3-(pyrimidin-5-ylamino)-6-pyrrolidin-1-ylpyrazin-2-yl]methyl]amino]-N,1-dimethylpyrazole-5-carboxamide
CID 70650578
methyl 4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 70099200
4-[(2-chloroacetyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410660
6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548414
6-cyclopropyl-N-[3,4-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548369
6-cyclopropyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54759834
4-[[1-(methoxymethyl)pyrazole-3-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19270975
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
4-[(4-ethylbenzoyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410625

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 158642151) is 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CC(=O)c1cnc(Nc2cncnc2)c(C(=O)O)n1.CNC(=O)c1nn(C)cc1NC(=O)c1nc(C(C)O)cnc1Nc1cncnc1.
What is the InChIKey of 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is IANGEZFOORWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O3.C11H9N5O3/c1-9(27)11-6-21-15(22-10-4-19-8-20-5-10)14(23-11)17(29)24-12-7-26(3)25-13(12)16(28)18-2;1-6(17)8-4-14-10(9(16-8)11(18)19)15-7-2-12-5-13-3-7/h4-9,27H,1-3H3,(H,18,28)(H,21,22)(H,24,29);2-5H,1H3,(H,14,15)(H,18,19).
What are the key properties of 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 656.62 g/mol, XLogP of 1.32, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 158642151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).