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

C27H28ClF3N8O2 — CID 21098013

IUPAC1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1c(NC(=O)Nc2cccc(C(F)(F)F)c2Cl)cccc1-c1nn(C)c2ncnc(NCCN3CCOCC3)c12
InChIInChI=1S/C27H28ClF3N8O2/c1-16-17(5-3-7-19(16)35-26(40)36-20-8-4-6-18(22(20)28)27(29,30)31)23-21-24(33-15-34-25(21)38(2)37-23)32-9-10-39-11-13-41-14-12-39/h3-8,15H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40)
InChIKeyHBSZNJPKWKBWPR-UHFFFAOYSA-N
MW589.02 g/mol
LogP5.40
Rot. Bonds7

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

1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 21098013) has the molecular formula C27H28ClF3N8O2 and a molecular weight of 589.02 g/mol. Its IUPAC name is 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID21098013
Molecular FormulaC27H28ClF3N8O2
Molecular Weight589.02 g/mol
Exact Mass588.20
IUPAC Name1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1c(NC(=O)Nc2cccc(C(F)(F)F)c2Cl)cccc1-c1nn(C)c2ncnc(NCCN3CCOCC3)c12
InChIInChI=1S/C27H28ClF3N8O2/c1-16-17(5-3-7-19(16)35-26(40)36-20-8-4-6-18(22(20)28)27(29,30)31)23-21-24(33-15-34-25(21)38(2)37-23)32-9-10-39-11-13-41-14-12-39/h3-8,15H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40)
InChIKeyHBSZNJPKWKBWPR-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 21098013) is 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2Cl)cccc1-c1nn(C)c2ncnc(NCCN3CCOCC3)c12.
What is the InChIKey of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is HBSZNJPKWKBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O2/c1-16-17(5-3-7-19(16)35-26(40)36-20-8-4-6-18(22(20)28)27(29,30)31)23-21-24(33-15-34-25(21)38(2)37-23)32-9-10-39-11-13-41-14-12-39/h3-8,15H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40).
What are the key properties of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(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-3-(trifluoromethyl)phenyl]-3-[2-methyl-3-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 21098013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).