(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol

C25H25N7O2 — CID 59473647

IUPAC(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol
SMILESCCOc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C25H25N7O2/c1-2-34-23-12-18(5-6-22(23)31-9-7-19(33)14-31)28-24-25-26-8-10-32(25)15-21(29-24)16-3-4-17-13-27-30-20(17)11-16/h3-6,8,10-13,15,19,33H,2,7,9,14H2,1H3,(H,27,30)(H,28,29)/t19-/m1/s1
InChIKeyNSGCUIYLUXJQEQ-LJQANCHMSA-N
MW455.52 g/mol
LogP3.99
Rot. Bonds6

About (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol

(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol (PubChem CID 59473647) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol
PubChem CID59473647
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol
SMILESCCOc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C25H25N7O2/c1-2-34-23-12-18(5-6-22(23)31-9-7-19(33)14-31)28-24-25-26-8-10-32(25)15-21(29-24)16-3-4-17-13-27-30-20(17)11-16/h3-6,8,10-13,15,19,33H,2,7,9,14H2,1H3,(H,27,30)(H,28,29)/t19-/m1/s1
InChIKeyNSGCUIYLUXJQEQ-LJQANCHMSA-N
XLogP3.99
TPSA103.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol (CID 59473647) is (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol is CCOc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol?
The InChIKey is NSGCUIYLUXJQEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-34-23-12-18(5-6-22(23)31-9-7-19(33)14-31)28-24-25-26-8-10-32(25)15-21(29-24)16-3-4-17-13-27-30-20(17)11-16/h3-6,8,10-13,15,19,33H,2,7,9,14H2,1H3,(H,27,30)(H,28,29)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol?
(3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol has a molecular weight of 455.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-ethoxy-4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 59473647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).