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

C23H25N7O2S — CID 130297171

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

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297171) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130297171
• Molecular Formula: C23H25N7O2S
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.18
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
• InChI: InChI=1S/C23H25N7O2S/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28)/t16-/m0/s1
• InChIKey: GXNMERWJFXJFEZ-INIZCTEOSA-N
• XLogP: 3.74
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	3.74
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-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297171) is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.

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

The InChIKey is GXNMERWJFXJFEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28)/t16-/m0/s1.

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

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.74, 7 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-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).