N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C24H27N7O2S — CID 130297225

About N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297225) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130297225
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC(CNc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
• InChI: InChI=1S/C24H27N7O2S/c1-4-20(32)31-11-9-17(14-31)12-26-23-25-10-8-19(28-23)29-24-27-13-18(34-24)22(33)30-21-15(2)6-5-7-16(21)3/h4-8,10,13,17H,1,9,11-12,14H2,2-3H3,(H,30,33)(H2,25,26,27,28,29)
• InChIKey: SXUKOMGAWRQZQF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297225) is N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC(CNc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is SXUKOMGAWRQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-4-20(32)31-11-9-17(14-31)12-26-23-25-10-8-19(28-23)29-24-27-13-18(34-24)22(33)30-21-15(2)6-5-7-16(21)3/h4-8,10,13,17H,1,9,11-12,14H2,2-3H3,(H,30,33)(H2,25,26,27,28,29).

What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[2-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).