N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C69H71N21O6S3 — CID 130328593

About N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130328593) has the molecular formula C69H71N21O6S3 and a molecular weight of 1386.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130328593
• Molecular Formula: C69H71N21O6S3
• Molecular Weight: 1386.67 g/mol
• Exact Mass: 1385.51
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](Nc2nc(/C=C/C(=O)N3CC[C@@H](Nc4nc(/C=C/C(=O)N5CC[C@H](Nc6nccc(Nc7ncc(C(=O)Nc8c(C)cccc8C)s7)n6)C5)cc(Nc5ncc(C(=O)Nc6c(C)cccc6C)s5)n4)C3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
• InChI: InChI=1S/C69H71N21O6S3/c1-8-55(91)88-27-23-47(35-88)77-65-74-44(30-53(80-65)83-68-72-33-50(98-68)62(95)86-59-40(4)14-10-15-41(59)5)19-21-57(93)90-29-25-48(37-90)78-66-75-45(31-54(81-66)84-69-73-34-51(99-69)63(96)87-60-42(6)16-11-17-43(60)7)18-20-56(92)89-28-24-46(36-89)76-64-70-26-22-52(79-64)82-67-71-32-49(97-67)61(94)85-58-38(2)12-9-13-39(58)3/h8-22,26,30-34,46-48H,1,23-25,27-29,35-37H2,2-7H3,(H,85,94)(H,86,95)(H,87,96)(H2,70,71,76,79,82)(H2,72,74,77,80,83)(H2,73,75,78,81,84)/b20-18+,21-19+/t46-,47-,48+/m0/s1
• InChIKey: BCZHEIOGQKIUDU-ZKZVQRAJSA-N
• XLogP: 10.92
• TPSA: 336.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.67
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130328593) is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-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-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CC[C@H](Nc2nc(/C=C/C(=O)N3CC[C@@H](Nc4nc(/C=C/C(=O)N5CC[C@H](Nc6nccc(Nc7ncc(C(=O)Nc8c(C)cccc8C)s7)n6)C5)cc(Nc5ncc(C(=O)Nc6c(C)cccc6C)s5)n4)C3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.

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

The InChIKey is BCZHEIOGQKIUDU-ZKZVQRAJSA-N. The full InChI is InChI=1S/C69H71N21O6S3/c1-8-55(91)88-27-23-47(35-88)77-65-74-44(30-53(80-65)83-68-72-33-50(98-68)62(95)86-59-40(4)14-10-15-41(59)5)19-21-57(93)90-29-25-48(37-90)78-66-75-45(31-54(81-66)84-69-73-34-51(99-69)63(96)87-60-42(6)16-11-17-43(60)7)18-20-56(92)89-28-24-46(36-89)76-64-70-26-22-52(79-64)82-67-71-32-49(97-67)61(94)85-58-38(2)12-9-13-39(58)3/h8-22,26,30-34,46-48H,1,23-25,27-29,35-37H2,2-7H3,(H,85,94)(H,86,95)(H,87,96)(H2,70,71,76,79,82)(H2,72,74,77,80,83)(H2,73,75,78,81,84)/b20-18+,21-19+/t46-,47-,48+/m0/s1.

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

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1386.67 g/mol, XLogP of 10.92, 23 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3R)-1-[(E)-3-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]prop-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).