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

C30H34ClN7O3 — CID 59151971

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H34ClN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
InChIKeyANTIVMQUMZJFAH-UHFFFAOYSA-N
MW576.10 g/mol
LogP5.87
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151971) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151971
Molecular FormulaC30H34ClN7O3
Molecular Weight576.10 g/mol
Exact Mass575.24
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H34ClN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
InChIKeyANTIVMQUMZJFAH-UHFFFAOYSA-N
XLogP5.87
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151971) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is ANTIVMQUMZJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 576.10 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).