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

C28H34N8O3S — CID 130297156

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

N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297156) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(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-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130297156
• Molecular Formula: C28H34N8O3S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC(Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
• InChI: InChI=1S/C28H34N8O3S/c1-4-24(37)36-9-8-20(17-36)30-27-31-21(16-35-10-12-39-13-11-35)14-23(32-27)33-28-29-15-22(40-28)26(38)34-25-18(2)6-5-7-19(25)3/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33)
• InChIKey: XNHMUNZOELOQNO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[6-(morpholin-4-ylmethyl)-2-[(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-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297156) is N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(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-[[6-(morpholin-4-ylmethyl)-2-[(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-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC(Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.

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

The InChIKey is XNHMUNZOELOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S/c1-4-24(37)36-9-8-20(17-36)30-27-31-21(16-35-10-12-39-13-11-35)14-23(32-27)33-28-29-15-22(40-28)26(38)34-25-18(2)6-5-7-19(25)3/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33).

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

N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).