1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C31H29N9O2 — CID 69297048

IUPAC1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5ncncc5c4)cc3)ccn2)cn1
InChIInChI=1S/C31H29N9O2/c1-31(2,3)28-15-29(40(38-28)23-7-10-26-20(13-23)16-32-19-34-26)37-30(41)36-22-5-8-24(9-6-22)42-25-11-12-33-27(14-25)21-17-35-39(4)18-21/h5-19H,1-4H3,(H2,36,37,41)
InChIKeyQTQVTBIKQUNGLY-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.34
Rot. Bonds6

About 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297048) has the molecular formula C31H29N9O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69297048
Molecular FormulaC31H29N9O2
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC Name1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5ncncc5c4)cc3)ccn2)cn1
InChIInChI=1S/C31H29N9O2/c1-31(2,3)28-15-29(40(38-28)23-7-10-26-20(13-23)16-32-19-34-26)37-30(41)36-22-5-8-24(9-6-22)42-25-11-12-33-27(14-25)21-17-35-39(4)18-21/h5-19H,1-4H3,(H2,36,37,41)
InChIKeyQTQVTBIKQUNGLY-UHFFFAOYSA-N
XLogP6.34
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295409
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498
1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106034
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
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
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706834

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297048) is 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5ncncc5c4)cc3)ccn2)cn1.
What is the InChIKey of 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is QTQVTBIKQUNGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O2/c1-31(2,3)28-15-29(40(38-28)23-7-10-26-20(13-23)16-32-19-34-26)37-30(41)36-22-5-8-24(9-6-22)42-25-11-12-33-27(14-25)21-17-35-39(4)18-21/h5-19H,1-4H3,(H2,36,37,41).
What are the key properties of 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 559.63 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).