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

C59H75FN16O6S — CID 162647779

About (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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 162647779) has the molecular formula C59H75FN16O6S and a molecular weight of 1155.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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: 162647779
• Molecular Formula: C59H75FN16O6S
• Molecular Weight: 1155.42 g/mol
• Exact Mass: 1154.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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](NCCOCCOCCn2cc(CN3CCN(c4ccc(Nc5cc6c(N7CCC(CO)CC7)nc(Nc7ccc(F)cc7)nc6cn5)nc4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H75FN16O6S/c1-39-53(83-38-65-39)42-7-5-40(6-8-42)31-64-56(79)50-29-47(78)36-76(50)57(80)54(59(2,3)4)61-17-25-81-27-28-82-26-24-75-35-45(70-71-75)34-72-20-22-73(23-21-72)46-13-14-51(62-32-46)68-52-30-48-49(33-63-52)67-58(66-44-11-9-43(60)10-12-44)69-55(48)74-18-15-41(37-77)16-19-74/h5-14,30,32-33,35,38,41,47,50,54,61,77-78H,15-29,31,34,36-37H2,1-4H3,(H,64,79)(H,62,63,68)(H,66,67,69)/t47-,50+,54-/m1/s1
• InChIKey: SCALGKKEKZAYQL-PZUTWEFSSA-N
• XLogP: 5.92
• TPSA: 249.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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 162647779) is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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](NCCOCCOCCn2cc(CN3CCN(c4ccc(Nc5cc6c(N7CCC(CO)CC7)nc(Nc7ccc(F)cc7)nc6cn5)nc4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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 SCALGKKEKZAYQL-PZUTWEFSSA-N. The full InChI is InChI=1S/C59H75FN16O6S/c1-39-53(83-38-65-39)42-7-5-40(6-8-42)31-64-56(79)50-29-47(78)36-76(50)57(80)54(59(2,3)4)61-17-25-81-27-28-82-26-24-75-35-45(70-71-75)34-72-20-22-73(23-21-72)46-13-14-51(62-32-46)68-52-30-48-49(33-63-52)67-58(66-44-11-9-43(60)10-12-44)69-55(48)74-18-15-41(37-77)16-19-74/h5-14,30,32-33,35,38,41,47,50,54,61,77-78H,15-29,31,34,36-37H2,1-4H3,(H,64,79)(H,62,63,68)(H,66,67,69)/t47-,50+,54-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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 1155.42 g/mol, XLogP of 5.92, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-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 162647779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).