1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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

C40H47F2N5O5 — CID 166550688

About 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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 166550688) has the molecular formula C40H47F2N5O5 and a molecular weight of 715.84 g/mol. Its IUPAC name is 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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: 166550688
• Molecular Formula: C40H47F2N5O5
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.35
• IUPAC Name: 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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)ccc2cc(O)cc([C@@H]3COc4c(nc(OC[C@]5(C)C[C@@H](F)CN5CC5CCOCC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12
• InChI: InChI=1S/C40H47F2N5O5/c1-5-31-33(42)10-9-26-16-30(48)18-32(36(26)31)27-17-34-37(51-23-27)38(45(4)22-29-8-7-13-47(29)35(49)6-2)44-39(43-34)52-24-40(3)19-28(41)21-46(40)20-25-11-14-50-15-12-25/h1,6,9-10,16,18,25,27-29,48H,2,7-8,11-15,17,19-24H2,3-4H3/t27-,28+,29-,40-/m0/s1
• InChIKey: DUZOXIXMRJGPQN-TXLDPONJSA-N
• XLogP: 5.40
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	5.40
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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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 166550688) is 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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)ccc2cc(O)cc([C@@H]3COc4c(nc(OC[C@]5(C)C[C@@H](F)CN5CC5CCOCC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12.

What is the InChIKey of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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 DUZOXIXMRJGPQN-TXLDPONJSA-N. The full InChI is InChI=1S/C40H47F2N5O5/c1-5-31-33(42)10-9-26-16-30(48)18-32(36(26)31)27-17-34-37(51-23-27)38(45(4)22-29-8-7-13-47(29)35(49)6-2)44-39(43-34)52-24-40(3)19-28(41)21-46(40)20-25-11-14-50-15-12-25/h1,6,9-10,16,18,25,27-29,48H,2,7-8,11-15,17,19-24H2,3-4H3/t27-,28+,29-,40-/m0/s1.

What are the key properties of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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 715.84 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)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 166550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).