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

C31H37N7O2 — CID 62705677

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(N3CCCCC3)n2)cc1
InChIInChI=1S/C31H37N7O2/c1-22-12-14-24(15-13-22)38-27(20-26(36-38)31(2,3)4)34-30(39)33-21-23-10-6-7-11-25(23)40-28-16-17-32-29(35-28)37-18-8-5-9-19-37/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H2,33,34,39)
InChIKeyYOAAKPQMQGYPAD-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.37
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 62705677) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID62705677
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(N3CCCCC3)n2)cc1
InChIInChI=1S/C31H37N7O2/c1-22-12-14-24(15-13-22)38-27(20-26(36-38)31(2,3)4)34-30(39)33-21-23-10-6-7-11-25(23)40-28-16-17-32-29(35-28)37-18-8-5-9-19-37/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H2,33,34,39)
InChIKeyYOAAKPQMQGYPAD-UHFFFAOYSA-N
XLogP6.37
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 62705677) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is YOAAKPQMQGYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-22-12-14-24(15-13-22)38-27(20-26(36-38)31(2,3)4)34-30(39)33-21-23-10-6-7-11-25(23)40-28-16-17-32-29(35-28)37-18-8-5-9-19-37/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H2,33,34,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 539.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 62705677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).