1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C32H34N8O2 — CID 69294486

About 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294486) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69294486
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2)n(-c2ccc3c(c2)CN(C)CC3)n1
• InChI: InChI=1S/C32H34N8O2/c1-21(2)29-17-31(40(37-29)26-8-5-22-12-14-38(3)19-23(22)15-26)36-32(41)35-25-6-9-27(10-7-25)42-28-11-13-33-30(16-28)24-18-34-39(4)20-24/h5-11,13,15-18,20-21H,12,14,19H2,1-4H3,(H2,35,36,41)
• InChIKey: AGSMEYRZLXAEMS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 102.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69294486) is 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2)n(-c2ccc3c(c2)CN(C)CC3)n1.

What is the InChIKey of 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is AGSMEYRZLXAEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-21(2)29-17-31(40(37-29)26-8-5-22-12-14-38(3)19-23(22)15-26)36-32(41)35-25-6-9-27(10-7-25)42-28-11-13-33-30(16-28)24-18-34-39(4)20-24/h5-11,13,15-18,20-21H,12,14,19H2,1-4H3,(H2,35,36,41).

What are the key properties of 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 562.68 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).