1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

C29H31ClF3N9O2 — CID 68700985

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
SMILESCc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C29H31ClF3N9O2/c1-18-3-4-21(38-28(43)37-20-5-6-23(30)22(14-20)29(31,32)33)15-24(18)39-27-13-19(2)40-42(27)26-16-25(35-17-36-26)34-7-8-41-9-11-44-12-10-41/h3-6,13-17,39H,7-12H2,1-2H3,(H,34,35,36)(H2,37,38,43)
InChIKeyXQBRUQRHAWYIJT-UHFFFAOYSA-N
MW630.08 g/mol
LogP6.08
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (PubChem CID 68700985) has the molecular formula C29H31ClF3N9O2 and a molecular weight of 630.08 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
PubChem CID68700985
Molecular FormulaC29H31ClF3N9O2
Molecular Weight630.08 g/mol
Exact Mass629.22
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
SMILESCc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C29H31ClF3N9O2/c1-18-3-4-21(38-28(43)37-20-5-6-23(30)22(14-20)29(31,32)33)15-24(18)39-27-13-19(2)40-42(27)26-16-25(35-17-36-26)34-7-8-41-9-11-44-12-10-41/h3-6,13-17,39H,7-12H2,1-2H3,(H,34,35,36)(H2,37,38,43)
InChIKeyXQBRUQRHAWYIJT-UHFFFAOYSA-N
XLogP6.08
TPSA121.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (CID 68700985) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is Cc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?
The InChIKey is XQBRUQRHAWYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N9O2/c1-18-3-4-21(38-28(43)37-20-5-6-23(30)22(14-20)29(31,32)33)15-24(18)39-27-13-19(2)40-42(27)26-16-25(35-17-36-26)34-7-8-41-9-11-44-12-10-41/h3-6,13-17,39H,7-12H2,1-2H3,(H,34,35,36)(H2,37,38,43).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea has a molecular weight of 630.08 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 68700985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).