1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C43H52F2N8O5 — CID 166550441

About 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166550441) has the molecular formula C43H52F2N8O5 and a molecular weight of 798.94 g/mol. Its IUPAC name is 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166550441
• Molecular Formula: C43H52F2N8O5
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.40
• IUPAC Name: 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2c1N([C@@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3N(C)C[C@@H]3CCCN3C(=O)C=C)C1)C[C@H](O)C2
• InChI: InChI=1S/C43H52F2N8O5/c1-6-34-35(45)12-10-28-17-33(54)23-52(39(28)34)32-18-36-40(57-25-32)41(49(5)22-31-9-8-14-51(31)38(55)7-2)48-42(47-36)58-26-43(4)19-29(44)21-53(43)30-11-13-37(46-20-30)50-15-16-56-24-27(50)3/h1,7,10-13,20,27,29,31-33,54H,2,8-9,14-19,21-26H2,3-5H3/t27-,29-,31+,32+,33-,43+/m1/s1
• InChIKey: WUQAHGDIQIAKRA-GZWXGCOYSA-N
• XLogP: 3.94
• TPSA: 119.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166550441) is 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2c1N([C@@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3N(C)C[C@@H]3CCCN3C(=O)C=C)C1)C[C@H](O)C2.

What is the InChIKey of 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WUQAHGDIQIAKRA-GZWXGCOYSA-N. The full InChI is InChI=1S/C43H52F2N8O5/c1-6-34-35(45)12-10-28-17-33(54)23-52(39(28)34)32-18-36-40(57-25-32)41(49(5)22-31-9-8-14-51(31)38(55)7-2)48-42(47-36)58-26-43(4)19-29(44)21-53(43)30-11-13-37(46-20-30)50-15-16-56-24-27(50)3/h1,7,10-13,20,27,29,31-33,54H,2,8-9,14-19,21-26H2,3-5H3/t27-,29-,31+,32+,33-,43+/m1/s1.

What are the key properties of 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 798.94 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[(7S)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166550441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).