4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C25H30N8O5S — CID 155138673

About 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155138673) has the molecular formula C25H30N8O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155138673
• Molecular Formula: C25H30N8O5S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(S(C)(=O)=O)cc4OC)n3)cn2)C1
• InChI: InChI=1S/C25H30N8O5S/c1-5-21(34)32-8-6-7-17(14-32)33-13-16(11-28-33)29-25-27-12-19(23(26)35)24(31-25)30-22-15(2)9-18(39(4,36)37)10-20(22)38-3/h5,9-13,17H,1,6-8,14H2,2-4H3,(H2,26,35)(H2,27,29,30,31)/t17-/m1/s1
• InChIKey: OWNURNJKRSCAJF-QGZVFWFLSA-N
• XLogP: 2.33
• TPSA: 174.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155138673) is 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(S(C)(=O)=O)cc4OC)n3)cn2)C1.

What is the InChIKey of 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is OWNURNJKRSCAJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N8O5S/c1-5-21(34)32-8-6-7-17(14-32)33-13-16(11-28-33)29-25-27-12-19(23(26)35)24(31-25)30-22-15(2)9-18(39(4,36)37)10-20(22)38-3/h5,9-13,17H,1,6-8,14H2,2-4H3,(H2,26,35)(H2,27,29,30,31)/t17-/m1/s1.

What are the key properties of 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155138673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).