6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C27H30N8O5S — CID 166585044

IUPAC6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCNC(=O)C3(C)C)s2)c1OC
InChIInChI=1S/C27H30N8O5S/c1-27(2)26(39)29-10-11-35(27)25(38)18-13-30-24(41-18)15-6-5-7-16(21(15)40-4)31-17-12-19(32-22(36)14-8-9-14)33-34-20(17)23(37)28-3/h5-7,12-14H,8-11H2,1-4H3,(H,28,37)(H,29,39)(H2,31,32,33,36)/i3D3
InChIKeyMLDMYSBCXQXYQV-HPRDVNIFSA-N
MW581.67 g/mol
LogP2.41
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166585044) has the molecular formula C27H30N8O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166585044
Molecular FormulaC27H30N8O5S
Molecular Weight581.67 g/mol
Exact Mass581.22
IUPAC Name6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCNC(=O)C3(C)C)s2)c1OC
InChIInChI=1S/C27H30N8O5S/c1-27(2)26(39)29-10-11-35(27)25(38)18-13-30-24(41-18)15-6-5-7-16(21(15)40-4)31-17-12-19(32-22(36)14-8-9-14)33-34-20(17)23(37)28-3/h5-7,12-14H,8-11H2,1-4H3,(H,28,37)(H,29,39)(H2,31,32,33,36)/i3D3
InChIKeyMLDMYSBCXQXYQV-HPRDVNIFSA-N
XLogP2.41
TPSA167.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585083
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585036
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[4-(dimethylamino)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 166584816
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 166584824
6-(cyclopropanecarbonylamino)-4-[3-[5-(methanesulfonamido)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584933
tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
CID 166584857
CID 174036894
CID 174036894
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604087
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736593

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166585044) is 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCNC(=O)C3(C)C)s2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is MLDMYSBCXQXYQV-HPRDVNIFSA-N. The full InChI is InChI=1S/C27H30N8O5S/c1-27(2)26(39)29-10-11-35(27)25(38)18-13-30-24(41-18)15-6-5-7-16(21(15)40-4)31-17-12-19(32-22(36)14-8-9-14)33-34-20(17)23(37)28-3/h5-7,12-14H,8-11H2,1-4H3,(H,28,37)(H,29,39)(H2,31,32,33,36)/i3D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166585044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).