2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid

C22H21N7O5 — CID 157028739

IUPAC2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)O)cn2)c1OC
InChIInChI=1S/C22H21N7O5/c1-23-21(31)17-15(8-16(28-29-17)27-20(30)11-6-7-11)26-14-5-3-4-13(18(14)34-2)19-24-9-12(10-25-19)22(32)33/h3-5,8-11H,6-7H2,1-2H3,(H,23,31)(H,32,33)(H2,26,27,28,30)/i1D3
InChIKeyJNEBPZDAZQNMTP-FIBGUPNXSA-N
MW466.47 g/mol
LogP2.09
Rot. Bonds9

About 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid (PubChem CID 157028739) has the molecular formula C22H21N7O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
PubChem CID157028739
Molecular FormulaC22H21N7O5
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)O)cn2)c1OC
InChIInChI=1S/C22H21N7O5/c1-23-21(31)17-15(8-16(28-29-17)27-20(30)11-6-7-11)26-14-5-3-4-13(18(14)34-2)19-24-9-12(10-25-19)22(32)33/h3-5,8-11H,6-7H2,1-2H3,(H,23,31)(H,32,33)(H2,26,27,28,30)/i1D3
InChIKeyJNEBPZDAZQNMTP-FIBGUPNXSA-N
XLogP2.09
TPSA168.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604087
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604026
6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028759
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604042
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
6-(cyclopropanecarbonylamino)-4-[3-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
3-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 166584992
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid (CID 157028739) is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)O)cn2)c1OC.
What is the InChIKey of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?
The InChIKey is JNEBPZDAZQNMTP-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21N7O5/c1-23-21(31)17-15(8-16(28-29-17)27-20(30)11-6-7-11)26-14-5-3-4-13(18(14)34-2)19-24-9-12(10-25-19)22(32)33/h3-5,8-11H,6-7H2,1-2H3,(H,23,31)(H,32,33)(H2,26,27,28,30)/i1D3.
What are the key properties of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157028739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).