(2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H72FN13O6S — CID 162677132

About (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162677132) has the molecular formula C56H72FN13O6S and a molecular weight of 1074.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162677132
• Molecular Formula: C56H72FN13O6S
• Molecular Weight: 1074.34 g/mol
• Exact Mass: 1073.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H72FN13O6S/c1-37-50(77-36-62-37)40-7-5-38(6-8-40)31-61-53(73)47-29-44(72)34-70(47)54(74)51(56(2,3)4)58-17-25-75-27-28-76-26-24-67-20-22-68(23-21-67)43-13-14-48(59-32-43)65-49-30-45-46(33-60-49)64-55(63-42-11-9-41(57)10-12-42)66-52(45)69-18-15-39(35-71)16-19-69/h5-14,30,32-33,36,39,44,47,51,58,71-72H,15-29,31,34-35H2,1-4H3,(H,61,73)(H,59,60,65)(H,63,64,66)/t44-,47+,51-/m1/s1
• InChIKey: CQUCWGCCDVGZNK-SRLHMHSXSA-N
• XLogP: 6.12
• TPSA: 218.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.34
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162677132) is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CQUCWGCCDVGZNK-SRLHMHSXSA-N. The full InChI is InChI=1S/C56H72FN13O6S/c1-37-50(77-36-62-37)40-7-5-38(6-8-40)31-61-53(73)47-29-44(72)34-70(47)54(74)51(56(2,3)4)58-17-25-75-27-28-76-26-24-67-20-22-68(23-21-67)43-13-14-48(59-32-43)65-49-30-45-46(33-60-49)64-55(63-42-11-9-41(57)10-12-42)66-52(45)69-18-15-39(35-71)16-19-69/h5-14,30,32-33,36,39,44,47,51,58,71-72H,15-29,31,34-35H2,1-4H3,(H,61,73)(H,59,60,65)(H,63,64,66)/t44-,47+,51-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-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-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1074.34 g/mol, XLogP of 6.12, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162677132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).