3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide

C30H34N8O4 — CID 146178976

IUPAC3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide
SMILESCN(CCOCCC(=O)NOC1CCCCO1)c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIInChI=1S/C30H34N8O4/c1-37(14-17-40-16-11-27(39)36-42-28-4-2-3-15-41-28)24-9-7-23(8-10-24)33-29-30-31-12-13-38(30)20-26(34-29)21-5-6-22-19-32-35-25(22)18-21/h5-10,12-13,18-20,28H,2-4,11,14-17H2,1H3,(H,32,35)(H,33,34)(H,36,39)
InChIKeyNSJMNWKPEXGHCQ-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.43
Rot. Bonds12

About 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide

3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide (PubChem CID 146178976) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide.

Molecular Properties

Compound Name3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide
PubChem CID146178976
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide
SMILESCN(CCOCCC(=O)NOC1CCCCO1)c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIInChI=1S/C30H34N8O4/c1-37(14-17-40-16-11-27(39)36-42-28-4-2-3-15-41-28)24-9-7-23(8-10-24)33-29-30-31-12-13-38(30)20-26(34-29)21-5-6-22-19-32-35-25(22)18-21/h5-10,12-13,18-20,28H,2-4,11,14-17H2,1H3,(H,32,35)(H,33,34)(H,36,39)
InChIKeyNSJMNWKPEXGHCQ-UHFFFAOYSA-N
XLogP4.43
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide?
The IUPAC name of 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide (CID 146178976) is 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide.
What is the SMILES notation for 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide?
The canonical SMILES for 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide is CN(CCOCCC(=O)NOC1CCCCO1)c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1.
What is the InChIKey of 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide?
The InChIKey is NSJMNWKPEXGHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-37(14-17-40-16-11-27(39)36-42-28-4-2-3-15-41-28)24-9-7-23(8-10-24)33-29-30-31-12-13-38(30)20-26(34-29)21-5-6-22-19-32-35-25(22)18-21/h5-10,12-13,18-20,28H,2-4,11,14-17H2,1H3,(H,32,35)(H,33,34)(H,36,39).
What are the key properties of 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide?
3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide has a molecular weight of 570.65 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethoxy]-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 146178976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).