1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

C30H31FN8O2 — CID 69294410

IUPAC1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4ncncc4c3)c(F)c2)ccn1
InChIInChI=1S/C30H31FN8O2/c1-18(2)35-27-14-22(10-11-33-27)41-21-7-9-25(23(31)13-21)36-29(40)37-26-16-39(30(3,4)5)38-28(26)19-6-8-24-20(12-19)15-32-17-34-24/h6-18H,1-5H3,(H,33,35)(H2,36,37,40)
InChIKeyKYKILZVFHBUSNP-UHFFFAOYSA-N
MW554.63 g/mol
LogP7.04
Rot. Bonds7

About 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294410) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69294410
Molecular FormulaC30H31FN8O2
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4ncncc4c3)c(F)c2)ccn1
InChIInChI=1S/C30H31FN8O2/c1-18(2)35-27-14-22(10-11-33-27)41-21-7-9-25(23(31)13-21)36-29(40)37-26-16-39(30(3,4)5)38-28(26)19-6-8-24-20(12-19)15-32-17-34-24/h6-18H,1-5H3,(H,33,35)(H2,36,37,40)
InChIKeyKYKILZVFHBUSNP-UHFFFAOYSA-N
XLogP7.04
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (CID 69294410) is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-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-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-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-c3ccc4ncncc4c3)c(F)c2)ccn1.
What is the InChIKey of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is KYKILZVFHBUSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2/c1-18(2)35-27-14-22(10-11-33-27)41-21-7-9-25(23(31)13-21)36-29(40)37-26-16-39(30(3,4)5)38-28(26)19-6-8-24-20(12-19)15-32-17-34-24/h6-18H,1-5H3,(H,33,35)(H2,36,37,40).
What are the key properties of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 554.63 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).