(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C56H62F2N10O5 — CID 171657728

IUPAC(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C56H62F2N10O5/c1-3-39-43(57)8-5-35-23-37(59)25-41(46(35)39)48-47(58)49-42(28-60-48)50(67-16-4-11-54(2,72)31-67)63-53(62-49)73-33-56(12-13-56)32-65-17-14-55(15-18-65)26-34(27-55)29-64-19-21-66(22-20-64)38-6-7-40-36(24-38)30-68(52(40)71)44-9-10-45(69)61-51(44)70/h1,5-8,23-25,28,34,44,72H,4,9-22,26-27,29-33,59H2,2H3,(H,61,69,70)/t44-,54+/m0/s1
InChIKeyWVRJICOKWJDODZ-UDJZXTMWSA-N
MW993.17 g/mol
LogP6.27
Rot. Bonds11

About (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657728) has the molecular formula C56H62F2N10O5 and a molecular weight of 993.17 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171657728
Molecular FormulaC56H62F2N10O5
Molecular Weight993.17 g/mol
Exact Mass992.49
IUPAC Name(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C56H62F2N10O5/c1-3-39-43(57)8-5-35-23-37(59)25-41(46(35)39)48-47(58)49-42(28-60-48)50(67-16-4-11-54(2,72)31-67)63-53(62-49)73-33-56(12-13-56)32-65-17-14-55(15-18-65)26-34(27-55)29-64-19-21-66(22-20-64)38-6-7-40-36(24-38)30-68(52(40)71)44-9-10-45(69)61-51(44)70/h1,5-8,23-25,28,34,44,72H,4,9-22,26-27,29-33,59H2,2H3,(H,61,69,70)/t44-,54+/m0/s1
InChIKeyWVRJICOKWJDODZ-UDJZXTMWSA-N
XLogP6.27
TPSA173.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.17
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657728) is (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12.
What is the InChIKey of (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WVRJICOKWJDODZ-UDJZXTMWSA-N. The full InChI is InChI=1S/C56H62F2N10O5/c1-3-39-43(57)8-5-35-23-37(59)25-41(46(35)39)48-47(58)49-42(28-60-48)50(67-16-4-11-54(2,72)31-67)63-53(62-49)73-33-56(12-13-56)32-65-17-14-55(15-18-65)26-34(27-55)29-64-19-21-66(22-20-64)38-6-7-40-36(24-38)30-68(52(40)71)44-9-10-45(69)61-51(44)70/h1,5-8,23-25,28,34,44,72H,4,9-22,26-27,29-33,59H2,2H3,(H,61,69,70)/t44-,54+/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 993.17 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[7-[[1-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).