1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C45H54F2N6O4 — CID 166550484

About 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166550484) has the molecular formula C45H54F2N6O4 and a molecular weight of 780.96 g/mol. Its IUPAC name is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166550484
• Molecular Formula: C45H54F2N6O4
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.42
• IUPAC Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OC[C@]5(C)C[C@@H](F)CN5C5CCN(C6CCOCC6)CC5)nc(N(C)C[C@@H]5CCCN5C(=O)C=C)c4CC3)c12
• InChI: InChI=1S/C45H54F2N6O4/c1-5-36-39(47)12-10-30-22-35(54)24-38(42(30)36)29-9-11-37-40(23-29)48-44(49-43(37)50(4)27-34-8-7-17-52(34)41(55)6-2)57-28-45(3)25-31(46)26-53(45)33-13-18-51(19-14-33)32-15-20-56-21-16-32/h1,6,10,12,22-24,31-34,54H,2,7-9,11,13-21,25-28H2,3-4H3/t31-,34+,45+/m1/s1
• InChIKey: XLHSZVGKSFFDRV-SDYJKFGZSA-N
• XLogP: 6.38
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166550484) is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OC[C@]5(C)C[C@@H](F)CN5C5CCN(C6CCOCC6)CC5)nc(N(C)C[C@@H]5CCCN5C(=O)C=C)c4CC3)c12.

What is the InChIKey of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XLHSZVGKSFFDRV-SDYJKFGZSA-N. The full InChI is InChI=1S/C45H54F2N6O4/c1-5-36-39(47)12-10-30-22-35(54)24-38(42(30)36)29-9-11-37-40(23-29)48-44(49-43(37)50(4)27-34-8-7-17-52(34)41(55)6-2)57-28-45(3)25-31(46)26-53(45)33-13-18-51(19-14-33)32-15-20-56-21-16-32/h1,6,10,12,22-24,31-34,54H,2,7-9,11,13-21,25-28H2,3-4H3/t31-,34+,45+/m1/s1.

What are the key properties of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 780.96 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166550484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).