1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C29H32N8O2 — CID 73389597

IUPAC1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2nnc3n2CCN(C)C3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C29H32N8O2/c1-29(2,38)18-36-16-23(15-31-36)19-5-6-21-14-30-26(13-22(21)11-19)32-24-8-7-20(12-25(24)39-4)28-34-33-27-17-35(3)9-10-37(27)28/h5-8,11-16,38H,9-10,17-18H2,1-4H3,(H,30,32)
InChIKeyUDGJLQRHLQIMJO-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73389597) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73389597
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2nnc3n2CCN(C)C3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C29H32N8O2/c1-29(2,38)18-36-16-23(15-31-36)19-5-6-21-14-30-26(13-22(21)11-19)32-24-8-7-20(12-25(24)39-4)28-34-33-27-17-35(3)9-10-37(27)28/h5-8,11-16,38H,9-10,17-18H2,1-4H3,(H,30,32)
InChIKeyUDGJLQRHLQIMJO-UHFFFAOYSA-N
XLogP4.33
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73389597) is 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1cc(-c2nnc3n2CCN(C)C3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is UDGJLQRHLQIMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-29(2,38)18-36-16-23(15-31-36)19-5-6-21-14-30-26(13-22(21)11-19)32-24-8-7-20(12-25(24)39-4)28-34-33-27-17-35(3)9-10-37(27)28/h5-8,11-16,38H,9-10,17-18H2,1-4H3,(H,30,32).
What are the key properties of 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 524.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73389597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).