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

C31H37N7O2 — CID 69295473

IUPAC1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4c(c3)CCNC4)cc2)ccn1
InChIInChI=1S/C31H37N7O2/c1-20(2)34-28-17-26(13-15-33-28)40-25-10-8-24(9-11-25)35-30(39)36-27-19-38(31(3,4)5)37-29(27)22-6-7-23-18-32-14-12-21(23)16-22/h6-11,13,15-17,19-20,32H,12,14,18H2,1-5H3,(H,33,34)(H2,35,36,39)
InChIKeyOAHMBKLULROVPY-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.60
Rot. Bonds7

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

1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295473) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295473
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4c(c3)CCNC4)cc2)ccn1
InChIInChI=1S/C31H37N7O2/c1-20(2)34-28-17-26(13-15-33-28)40-25-10-8-24(9-11-25)35-30(39)36-27-19-38(31(3,4)5)37-29(27)22-6-7-23-18-32-14-12-21(23)16-22/h6-11,13,15-17,19-20,32H,12,14,18H2,1-5H3,(H,33,34)(H2,35,36,39)
InChIKeyOAHMBKLULROVPY-UHFFFAOYSA-N
XLogP6.60
TPSA105.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (CID 69295473) is 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-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)CCNC4)cc2)ccn1.
What is the InChIKey of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is OAHMBKLULROVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-20(2)34-28-17-26(13-15-33-28)40-25-10-8-24(9-11-25)35-30(39)36-27-19-38(31(3,4)5)37-29(27)22-6-7-23-18-32-14-12-21(23)16-22/h6-11,13,15-17,19-20,32H,12,14,18H2,1-5H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 539.68 g/mol, XLogP of 6.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).