[(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate

C40H49FN10O3 — CID 163388690

About [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate

[(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate (PubChem CID 163388690) has the molecular formula C40H49FN10O3 and a molecular weight of 736.90 g/mol. Its IUPAC name is [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate
• PubChem CID: 163388690
• Molecular Formula: C40H49FN10O3
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.40
• IUPAC Name: [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate
• SMILES: C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC[C@H]4CCNC[C@@H]4OC(=O)[C@@H](NCC)C(C)C)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C40H49FN10O3/c1-7-43-34(24(4)5)38(53)54-33-22-42-16-14-28(33)20-45-39-49-36-32(23(2)3)21-47-51(36)40(50-39)46-19-27-10-8-9-11-30(27)35-31-13-12-29(48-37(52)25(6)41)18-26(31)15-17-44-35/h8-13,15,17-18,21,23-24,28,33-34,42-43H,6-7,14,16,19-20,22H2,1-5H3,(H,48,52)(H2,45,46,49,50)/t28-,33+,34+/m1/s1
• InChIKey: HKNYKLZCNYKULX-AFAVSPFMSA-N
• XLogP: 6.06
• TPSA: 159.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate?

The IUPAC name of [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate (CID 163388690) is [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate.

What is the SMILES notation for [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate?

The canonical SMILES for [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC[C@H]4CCNC[C@@H]4OC(=O)[C@@H](NCC)C(C)C)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate?

The InChIKey is HKNYKLZCNYKULX-AFAVSPFMSA-N. The full InChI is InChI=1S/C40H49FN10O3/c1-7-43-34(24(4)5)38(53)54-33-22-42-16-14-28(33)20-45-39-49-36-32(23(2)3)21-47-51(36)40(50-39)46-19-27-10-8-9-11-30(27)35-31-13-12-29(48-37(52)25(6)41)18-26(31)15-17-44-35/h8-13,15,17-18,21,23-24,28,33-34,42-43H,6-7,14,16,19-20,22H2,1-5H3,(H,48,52)(H2,45,46,49,50)/t28-,33+,34+/m1/s1.

What are the key properties of [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate?

[(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate has a molecular weight of 736.90 g/mol, XLogP of 6.06, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[[[4-[[2-[6-(2-fluoroprop-2-enoylamino)isoquinolin-1-yl]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-yl] (2S)-2-(ethylamino)-3-methylbutanoate is sourced from PubChem (CID 163388690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).