3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H53N9O9 — CID 146552760

IUPAC3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C43H53N9O9/c1-43(10-11-43)61-30-5-6-32-31(25-30)40(49-48-32)34-26-36(46-28-45-34)50-13-15-51(16-14-50)38(54)9-17-57-19-21-59-23-24-60-22-20-58-18-12-44-33-4-2-3-29-27-52(42(56)39(29)33)35-7-8-37(53)47-41(35)55/h2-6,25-26,28,35,44H,7-24,27H2,1H3,(H,48,49)(H,47,53,55)
InChIKeyLTMLMCFUMPUUNG-UHFFFAOYSA-N
MW839.95 g/mol
LogP2.93
Rot. Bonds21

About 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146552760) has the molecular formula C43H53N9O9 and a molecular weight of 839.95 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146552760
Molecular FormulaC43H53N9O9
Molecular Weight839.95 g/mol
Exact Mass839.40
IUPAC Name3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C43H53N9O9/c1-43(10-11-43)61-30-5-6-32-31(25-30)40(49-48-32)34-26-36(46-28-45-34)50-13-15-51(16-14-50)38(54)9-17-57-19-21-59-23-24-60-22-20-58-18-12-44-33-4-2-3-29-27-52(42(56)39(29)33)35-7-8-37(53)47-41(35)55/h2-6,25-26,28,35,44H,7-24,27H2,1H3,(H,48,49)(H,47,53,55)
InChIKeyLTMLMCFUMPUUNG-UHFFFAOYSA-N
XLogP2.93
TPSA202.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146552760) is 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LTMLMCFUMPUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O9/c1-43(10-11-43)61-30-5-6-32-31(25-30)40(49-48-32)34-26-36(46-28-45-34)50-13-15-51(16-14-50)38(54)9-17-57-19-21-59-23-24-60-22-20-58-18-12-44-33-4-2-3-29-27-52(42(56)39(29)33)35-7-8-37(53)47-41(35)55/h2-6,25-26,28,35,44H,7-24,27H2,1H3,(H,48,49)(H,47,53,55).
What are the key properties of 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 839.95 g/mol, XLogP of 2.93, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146552760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).