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

C26H26ClF3N8O2 — CID 21098012

IUPAC1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3Cl)cc2)c2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C26H26ClF3N8O2/c1-37-24-20(23(32-15-33-24)31-9-10-38-11-13-40-14-12-38)22(36-37)16-5-7-17(8-6-16)34-25(39)35-19-4-2-3-18(21(19)27)26(28,29)30/h2-8,15H,9-14H2,1H3,(H,31,32,33)(H2,34,35,39)
InChIKeyUERZDUOGGDMOJN-UHFFFAOYSA-N
MW575.00 g/mol
LogP5.09
Rot. Bonds7

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

1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 21098012) has the molecular formula C26H26ClF3N8O2 and a molecular weight of 575.00 g/mol. Its IUPAC name is 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[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-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID21098012
Molecular FormulaC26H26ClF3N8O2
Molecular Weight575.00 g/mol
Exact Mass574.18
IUPAC Name1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3Cl)cc2)c2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C26H26ClF3N8O2/c1-37-24-20(23(32-15-33-24)31-9-10-38-11-13-40-14-12-38)22(36-37)16-5-7-17(8-6-16)34-25(39)35-19-4-2-3-18(21(19)27)26(28,29)30/h2-8,15H,9-14H2,1H3,(H,31,32,33)(H2,34,35,39)
InChIKeyUERZDUOGGDMOJN-UHFFFAOYSA-N
XLogP5.09
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 55.09
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-[4-[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-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 21098012) is 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[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-[4-[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-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3Cl)cc2)c2c(NCCN3CCOCC3)ncnc21.
What is the InChIKey of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is UERZDUOGGDMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N8O2/c1-37-24-20(23(32-15-33-24)31-9-10-38-11-13-40-14-12-38)22(36-37)16-5-7-17(8-6-16)34-25(39)35-19-4-2-3-18(21(19)27)26(28,29)30/h2-8,15H,9-14H2,1H3,(H,31,32,33)(H2,34,35,39).
What are the key properties of 1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 575.00 g/mol, XLogP of 5.09, 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-[4-[1-methyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 21098012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).