4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C26H27N9O5S2 — CID 166584907

IUPAC4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2ncc(C(=O)N3CCS(=O)(=O)CC3)s2)c1OC
InChIInChI=1S/C26H27N9O5S2/c1-15-7-8-20(32-31-15)30-21-13-18(22(34-33-21)24(36)27-2)29-17-6-4-5-16(23(17)40-3)25-28-14-19(41-25)26(37)35-9-11-42(38,39)12-10-35/h4-8,13-14H,9-12H2,1-3H3,(H,27,36)(H2,29,30,32,33)/i2D3
InChIKeyCPVRNQQHBWPCQH-BMSJAHLVSA-N
MW612.71 g/mol
LogP2.42
Rot. Bonds9

About 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166584907) has the molecular formula C26H27N9O5S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166584907
Molecular FormulaC26H27N9O5S2
Molecular Weight612.71 g/mol
Exact Mass612.18
IUPAC Name4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2ncc(C(=O)N3CCS(=O)(=O)CC3)s2)c1OC
InChIInChI=1S/C26H27N9O5S2/c1-15-7-8-20(32-31-15)30-21-13-18(22(34-33-21)24(36)27-2)29-17-6-4-5-16(23(17)40-3)25-28-14-19(41-25)26(37)35-9-11-42(38,39)12-10-35/h4-8,13-14H,9-12H2,1-3H3,(H,27,36)(H2,29,30,32,33)/i2D3
InChIKeyCPVRNQQHBWPCQH-BMSJAHLVSA-N
XLogP2.42
TPSA181.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736593
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
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-[(1-cyclopropylpyrazol-3-yl)amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166492823
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166584907) is 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C)nn2)cc1Nc1cccc(-c2ncc(C(=O)N3CCS(=O)(=O)CC3)s2)c1OC.
What is the InChIKey of 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is CPVRNQQHBWPCQH-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H27N9O5S2/c1-15-7-8-20(32-31-15)30-21-13-18(22(34-33-21)24(36)27-2)29-17-6-4-5-16(23(17)40-3)25-28-14-19(41-25)26(37)35-9-11-42(38,39)12-10-35/h4-8,13-14H,9-12H2,1-3H3,(H,27,36)(H2,29,30,32,33)/i2D3.
What are the key properties of 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 612.71 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166584907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).