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

C37H41N9O6 — CID 146552997

IUPAC3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C37H41N9O6/c1-37(10-11-37)52-24-5-6-26-25(19-24)34(43-42-26)28-20-30(40-22-39-28)44-13-15-45(16-14-44)32(48)9-17-51-18-12-38-27-4-2-3-23-21-46(36(50)33(23)27)29-7-8-31(47)41-35(29)49/h2-6,19-20,22,29,38H,7-18,21H2,1H3,(H,42,43)(H,41,47,49)
InChIKeyDGDUMVWFYAQVQL-UHFFFAOYSA-N
MW707.79 g/mol
LogP2.88
Rot. Bonds12

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

3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146552997) has the molecular formula C37H41N9O6 and a molecular weight of 707.79 g/mol. Its IUPAC name is 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146552997
Molecular FormulaC37H41N9O6
Molecular Weight707.79 g/mol
Exact Mass707.32
IUPAC Name3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C37H41N9O6/c1-37(10-11-37)52-24-5-6-26-25(19-24)34(43-42-26)28-20-30(40-22-39-28)44-13-15-45(16-14-44)32(48)9-17-51-18-12-38-27-4-2-3-23-21-46(36(50)33(23)27)29-7-8-31(47)41-35(29)49/h2-6,19-20,22,29,38H,7-18,21H2,1H3,(H,42,43)(H,41,47,49)
InChIKeyDGDUMVWFYAQVQL-UHFFFAOYSA-N
XLogP2.88
TPSA174.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-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 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146552997) is 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DGDUMVWFYAQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O6/c1-37(10-11-37)52-24-5-6-26-25(19-24)34(43-42-26)28-20-30(40-22-39-28)44-13-15-45(16-14-44)32(48)9-17-51-18-12-38-27-4-2-3-23-21-46(36(50)33(23)27)29-7-8-31(47)41-35(29)49/h2-6,19-20,22,29,38H,7-18,21H2,1H3,(H,42,43)(H,41,47,49).
What are the key properties of 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 707.79 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146552997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).