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

C53H62F2N10O5 — CID 171657640

IUPAC(3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C53H62F2N10O5/c1-3-37-41(54)8-5-33-23-35(56)25-39(44(33)37)46-45(55)47-40(26-57-46)48(64-16-4-13-52(2,69)29-64)60-51(59-47)70-31-53(14-15-53)30-62-17-11-32(12-18-62)27-61-19-21-63(22-20-61)36-6-7-38-34(24-36)28-65(50(38)68)42-9-10-43(66)58-49(42)67/h5-8,23-26,32,42,69H,3-4,9-22,27-31,56H2,1-2H3,(H,58,66,67)/t42-,52+/m0/s1
InChIKeyWYAJOCMQECEXNI-QOGKVFIESA-N
MW957.14 g/mol
LogP6.07
Rot. Bonds12

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

(3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657640) has the molecular formula C53H62F2N10O5 and a molecular weight of 957.14 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171657640
Molecular FormulaC53H62F2N10O5
Molecular Weight957.14 g/mol
Exact Mass956.49
IUPAC Name(3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C53H62F2N10O5/c1-3-37-41(54)8-5-33-23-35(56)25-39(44(33)37)46-45(55)47-40(26-57-46)48(64-16-4-13-52(2,69)29-64)60-51(59-47)70-31-53(14-15-53)30-62-17-11-32(12-18-62)27-61-19-21-63(22-20-61)36-6-7-38-34(24-36)28-65(50(38)68)42-9-10-43(66)58-49(42)67/h5-8,23-26,32,42,69H,3-4,9-22,27-31,56H2,1-2H3,(H,58,66,67)/t42-,52+/m0/s1
InChIKeyWYAJOCMQECEXNI-QOGKVFIESA-N
XLogP6.07
TPSA173.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.14
LogP ≤ 56.07
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'}

Analyze (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-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-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657640) is (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-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-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(N)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.
What is the InChIKey of (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WYAJOCMQECEXNI-QOGKVFIESA-N. The full InChI is InChI=1S/C53H62F2N10O5/c1-3-37-41(54)8-5-33-23-35(56)25-39(44(33)37)46-45(55)47-40(26-57-46)48(64-16-4-13-52(2,69)29-64)60-51(59-47)70-31-53(14-15-53)30-62-17-11-32(12-18-62)27-61-19-21-63(22-20-61)36-6-7-38-34(24-36)28-65(50(38)68)42-9-10-43(66)58-49(42)67/h5-8,23-26,32,42,69H,3-4,9-22,27-31,56H2,1-2H3,(H,58,66,67)/t42-,52+/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 957.14 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[1-[[1-[[7-(3-amino-8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).