(2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H66ClFN12O6S2 — CID 169286955

About (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169286955) has the molecular formula C52H66ClFN12O6S2 and a molecular weight of 1073.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169286955
• Molecular Formula: C52H66ClFN12O6S2
• Molecular Weight: 1073.76 g/mol
• Exact Mass: 1072.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(CC3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6N(C)S(C)(=O)=O)n5)cc4F)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H66ClFN12O6S2/c1-33-46(73-32-57-33)36-13-11-34(12-14-36)27-55-49(69)44-26-38(67)30-66(44)50(70)47(52(2,3)4)60-45(68)31-64-23-21-63(22-24-64)29-35-17-19-65(20-18-35)42-16-15-37(25-40(42)54)58-51-56-28-39(53)48(61-51)59-41-9-7-8-10-43(41)62(5)74(6,71)72/h7-16,25,28,32,35,38,44,47,67H,17-24,26-27,29-31H2,1-6H3,(H,55,69)(H,60,68)(H2,56,58,59,61)/t38-,44+,47-/m1/s1
• InChIKey: GFUULBNKIIODPQ-NOWAETPNSA-N
• XLogP: 6.23
• TPSA: 208.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.76
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169286955) is (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(CC3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6N(C)S(C)(=O)=O)n5)cc4F)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GFUULBNKIIODPQ-NOWAETPNSA-N. The full InChI is InChI=1S/C52H66ClFN12O6S2/c1-33-46(73-32-57-33)36-13-11-34(12-14-36)27-55-49(69)44-26-38(67)30-66(44)50(70)47(52(2,3)4)60-45(68)31-64-23-21-63(22-24-64)29-35-17-19-65(20-18-35)42-16-15-37(25-40(42)54)58-51-56-28-39(53)48(61-51)59-41-9-7-8-10-43(41)62(5)74(6,71)72/h7-16,25,28,32,35,38,44,47,67H,17-24,26-27,29-31H2,1-6H3,(H,55,69)(H,60,68)(H2,56,58,59,61)/t38-,44+,47-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1073.76 g/mol, XLogP of 6.23, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169286955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).