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

C27H28ClF3N8O2 — CID 10281934

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H28ClF3N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeySSHPPSPFIRCIJJ-UHFFFAOYSA-N
MW589.02 g/mol
LogP5.40
Rot. Bonds7

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10281934) has the molecular formula C27H28ClF3N8O2 and a molecular weight of 589.02 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID10281934
Molecular FormulaC27H28ClF3N8O2
Molecular Weight589.02 g/mol
Exact Mass588.20
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H28ClF3N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeySSHPPSPFIRCIJJ-UHFFFAOYSA-N
XLogP5.40
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10281934) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is SSHPPSPFIRCIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 589.02 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10281934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).