1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C32H38N8O3 — CID 59151890

IUPAC1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCC(=O)N1CCN(c2nccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C32H38N8O3/c1-22-10-12-25(13-11-22)40-28(20-27(37-40)32(3,4)5)35-31(42)34-21-24-8-6-7-9-26(24)43-29-14-15-33-30(36-29)39-18-16-38(17-19-39)23(2)41/h6-15,20H,16-19,21H2,1-5H3,(H2,34,35,42)
InChIKeyYHZLXPXUFVOUBM-UHFFFAOYSA-N
MW582.71 g/mol
LogP5.05
Rot. Bonds7

About 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 59151890) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID59151890
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCC(=O)N1CCN(c2nccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C32H38N8O3/c1-22-10-12-25(13-11-22)40-28(20-27(37-40)32(3,4)5)35-31(42)34-21-24-8-6-7-9-26(24)43-29-14-15-33-30(36-29)39-18-16-38(17-19-39)23(2)41/h6-15,20H,16-19,21H2,1-5H3,(H2,34,35,42)
InChIKeyYHZLXPXUFVOUBM-UHFFFAOYSA-N
XLogP5.05
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
CID 59151802
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
CID 141473128
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
CID 58564824
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
CID 46233982
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
CID 59151932

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 59151890) is 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is CC(=O)N1CCN(c2nccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is YHZLXPXUFVOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-22-10-12-25(13-11-22)40-28(20-27(37-40)32(3,4)5)35-31(42)34-21-24-8-6-7-9-26(24)43-29-14-15-33-30(36-29)39-18-16-38(17-19-39)23(2)41/h6-15,20H,16-19,21H2,1-5H3,(H2,34,35,42).
What are the key properties of 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 582.71 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 59151890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).