4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C23H30N8O3S — CID 138620475

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(C)C)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C23H30N8O3S/c1-14(2)29-23(3,4)15-9-10-18(26-13-15)28-19-12-16(20(31-30-19)22(32)24-5)27-21-17(35(6,33)34)8-7-11-25-21/h7-14,29H,1-6H3,(H,24,32)(H2,25,26,27,28,30)/i5D3
InChIKeyXWASPCQXCQVOQD-VPYROQPTSA-N
MW501.63 g/mol
LogP2.75
Rot. Bonds10

About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620475) has the molecular formula C23H30N8O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620475
Molecular FormulaC23H30N8O3S
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(C)C)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C23H30N8O3S/c1-14(2)29-23(3,4)15-9-10-18(26-13-15)28-19-12-16(20(31-30-19)22(32)24-5)27-21-17(35(6,33)34)8-7-11-25-21/h7-14,29H,1-6H3,(H,24,32)(H2,25,26,27,28,30)/i5D3
InChIKeyXWASPCQXCQVOQD-VPYROQPTSA-N
XLogP2.75
TPSA150.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620475) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(C)C)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is XWASPCQXCQVOQD-VPYROQPTSA-N. The full InChI is InChI=1S/C23H30N8O3S/c1-14(2)29-23(3,4)15-9-10-18(26-13-15)28-19-12-16(20(31-30-19)22(32)24-5)27-21-17(35(6,33)34)8-7-11-25-21/h7-14,29H,1-6H3,(H,24,32)(H2,25,26,27,28,30)/i5D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[5-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).