1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

C29H26F10N8O4 — CID 44536330

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F7N8O2.C2HF3O2/c1-41-23-19(14-36-24(39-23)35-4-5-42-6-8-44-9-7-42)22(40-41)15-2-3-21(20(28)10-15)38-25(43)37-18-12-16(26(29,30)31)11-17(13-18)27(32,33)34;3-2(4,5)1(6)7/h2-3,10-14H,4-9H2,1H3,(H,35,36,39)(H2,37,38,43);(H,6,7)
InChIKeySHLFCGHMNLYNHZ-UHFFFAOYSA-N
MW740.56 g/mol
LogP6.23
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536330) has the molecular formula C29H26F10N8O4 and a molecular weight of 740.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536330
Molecular FormulaC29H26F10N8O4
Molecular Weight740.56 g/mol
Exact Mass740.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F7N8O2.C2HF3O2/c1-41-23-19(14-36-24(39-23)35-4-5-42-6-8-44-9-7-42)22(40-41)15-2-3-21(20(28)10-15)38-25(43)37-18-12-16(26(29,30)31)11-17(13-18)27(32,33)34;3-2(4,5)1(6)7/h2-3,10-14H,4-9H2,1H3,(H,35,36,39)(H2,37,38,43);(H,6,7)
InChIKeySHLFCGHMNLYNHZ-UHFFFAOYSA-N
XLogP6.23
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.56
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536330) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is SHLFCGHMNLYNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N8O2.C2HF3O2/c1-41-23-19(14-36-24(39-23)35-4-5-42-6-8-44-9-7-42)22(40-41)15-2-3-21(20(28)10-15)38-25(43)37-18-12-16(26(29,30)31)11-17(13-18)27(32,33)34;3-2(4,5)1(6)7/h2-3,10-14H,4-9H2,1H3,(H,35,36,39)(H2,37,38,43);(H,6,7).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 740.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).