1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

C32H39N7O2 — CID 69294425

About 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294425) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69294425
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4c(c3)CCN(C)C4)cc2)ccn1
• InChI: InChI=1S/C32H39N7O2/c1-21(2)34-29-18-27(13-15-33-29)41-26-11-9-25(10-12-26)35-31(40)36-28-20-39(32(3,4)5)37-30(28)23-7-8-24-19-38(6)16-14-22(24)17-23/h7-13,15,17-18,20-21H,14,16,19H2,1-6H3,(H,33,34)(H2,35,36,40)
• InChIKey: QNKVXYKRDPXRQM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (CID 69294425) is 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4c(c3)CCN(C)C4)cc2)ccn1.

What is the InChIKey of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is QNKVXYKRDPXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-21(2)34-29-18-27(13-15-33-29)41-26-11-9-25(10-12-26)35-31(40)36-28-20-39(32(3,4)5)37-30(28)23-7-8-24-19-38(6)16-14-22(24)17-23/h7-13,15,17-18,20-21H,14,16,19H2,1-6H3,(H,33,34)(H2,35,36,40).

What are the key properties of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 553.71 g/mol, XLogP of 6.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).