1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C45H57F2N5O4 — CID 166551077

About 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166551077) has the molecular formula C45H57F2N5O4 and a molecular weight of 769.98 g/mol. Its IUPAC name is 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166551077
• Molecular Formula: C45H57F2N5O4
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.44
• IUPAC Name: 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc([C@H]3CCc4c(nc(OC[C@]5(C(C)C)C[C@@H](F)CN5CC5CCC(C)(O)CC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12
• InChI: InChI=1S/C45H57F2N5O4/c1-7-35-38(47)14-12-31-20-34(53)22-37(41(31)35)30-11-13-36-39(21-30)48-43(49-42(36)50(6)26-33-10-9-19-52(33)40(54)8-2)56-27-45(28(3)4)23-32(46)25-51(45)24-29-15-17-44(5,55)18-16-29/h1,8,12,14,20,22,28-30,32-33,53,55H,2,9-11,13,15-19,21,23-27H2,3-6H3/t29?,30-,32+,33-,44?,45-/m0/s1
• InChIKey: GPMDHVCTQCNYEW-FOTUILBBSA-N
• XLogP: 7.10
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166551077) is 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc([C@H]3CCc4c(nc(OC[C@]5(C(C)C)C[C@@H](F)CN5CC5CCC(C)(O)CC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12.

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

The InChIKey is GPMDHVCTQCNYEW-FOTUILBBSA-N. The full InChI is InChI=1S/C45H57F2N5O4/c1-7-35-38(47)14-12-31-20-34(53)22-37(41(31)35)30-11-13-36-39(21-30)48-43(49-42(36)50(6)26-33-10-9-19-52(33)40(54)8-2)56-27-45(28(3)4)23-32(46)25-51(45)24-29-15-17-44(5,55)18-16-29/h1,8,12,14,20,22,28-30,32-33,53,55H,2,9-11,13,15-19,21,23-27H2,3-6H3/t29?,30-,32+,33-,44?,45-/m0/s1.

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

1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 769.98 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[(7S)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-propan-2-ylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166551077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).