[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate

C27H32N10O4 — CID 150052628

IUPAC[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)nc(C)n2)cc1Nc1cccc(-c2cn(OC(=O)C(C)(C)CC)nn2)c1OC
InChIInChI=1S/C27H32N10O4/c1-8-27(4,5)26(39)41-37-14-20(33-36-37)17-10-9-11-18(24(17)40-7)31-19-13-22(34-35-23(19)25(38)28-6)32-21-12-15(2)29-16(3)30-21/h9-14H,8H2,1-7H3,(H,28,38)(H2,29,30,31,32,34)/i6D3
InChIKeyDLQIVQKODSDECF-UNLAWSRZSA-N
MW563.64 g/mol
LogP3.39
Rot. Bonds11

About [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate

[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate (PubChem CID 150052628) has the molecular formula C27H32N10O4 and a molecular weight of 563.64 g/mol. Its IUPAC name is [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate
PubChem CID150052628
Molecular FormulaC27H32N10O4
Molecular Weight563.64 g/mol
Exact Mass563.28
IUPAC Name[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)nc(C)n2)cc1Nc1cccc(-c2cn(OC(=O)C(C)(C)CC)nn2)c1OC
InChIInChI=1S/C27H32N10O4/c1-8-27(4,5)26(39)41-37-14-20(33-36-37)17-10-9-11-18(24(17)40-7)31-19-13-22(34-35-23(19)25(38)28-6)32-21-12-15(2)29-16(3)30-21/h9-14H,8H2,1-7H3,(H,28,38)(H2,29,30,31,32,34)/i6D3
InChIKeyDLQIVQKODSDECF-UNLAWSRZSA-N
XLogP3.39
TPSA170.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-6-[(4-methoxyphenyl)methylamino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166510274
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-chloro-4-[2-methoxy-3-(1-propan-2-yltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 118462873
4-(2-methoxy-3-pyrimidin-2-ylanilino)-6-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028725
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
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate (CID 150052628) is [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)nc(C)n2)cc1Nc1cccc(-c2cn(OC(=O)C(C)(C)CC)nn2)c1OC.
What is the InChIKey of [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate?
The InChIKey is DLQIVQKODSDECF-UNLAWSRZSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-8-27(4,5)26(39)41-37-14-20(33-36-37)17-10-9-11-18(24(17)40-7)31-19-13-22(34-35-23(19)25(38)28-6)32-21-12-15(2)29-16(3)30-21/h9-14H,8H2,1-7H3,(H,28,38)(H2,29,30,31,32,34)/i6D3.
What are the key properties of [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate?
[4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate has a molecular weight of 563.64 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]triazol-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 150052628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).