1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

C32H38FN7O2 — CID 69294461

About 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294461) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-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-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69294461
• Molecular Formula: C32H38FN7O2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.31
• IUPAC Name: 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-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)CN(C)CC4)c(F)c2)ccn1
• InChI: InChI=1S/C32H38FN7O2/c1-20(2)35-29-17-25(11-13-34-29)42-24-9-10-27(26(33)16-24)36-31(41)37-28-19-40(32(3,4)5)38-30(28)22-8-7-21-12-14-39(6)18-23(21)15-22/h7-11,13,15-17,19-20H,12,14,18H2,1-6H3,(H,34,35)(H2,36,37,41)
• InChIKey: IUWZYOPUBDIMBM-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	7.08
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-7-yl)pyrazol-4-yl]-3-[2-fluoro-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-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (CID 69294461) is 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-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-7-yl)pyrazol-4-yl]-3-[2-fluoro-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-7-yl)pyrazol-4-yl]-3-[2-fluoro-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)CN(C)CC4)c(F)c2)ccn1.

What is the InChIKey of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is IUWZYOPUBDIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2/c1-20(2)35-29-17-25(11-13-34-29)42-24-9-10-27(26(33)16-24)36-31(41)37-28-19-40(32(3,4)5)38-30(28)22-8-7-21-12-14-39(6)18-23(21)15-22/h7-11,13,15-17,19-20H,12,14,18H2,1-6H3,(H,34,35)(H2,36,37,41).

What are the key properties of 1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?

1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 571.70 g/mol, XLogP of 7.08, 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-7-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).