1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

C27H22F7N9O3 — CID 44536418

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCc3cnc[nH]3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F4N9O.C2HF3O2/c1-38-22-18(12-32-23(36-22)31-9-8-17-11-30-13-33-17)21(37-38)14-2-5-16(6-3-14)34-24(39)35-20-10-15(25(27,28)29)4-7-19(20)26;3-2(4,5)1(6)7/h2-7,10-13H,8-9H2,1H3,(H,30,33)(H,31,32,36)(H2,34,35,39);(H,6,7)
InChIKeyPSMNUSXFYWIVRU-UHFFFAOYSA-N
MW653.52 g/mol
LogP5.84
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536418) has the molecular formula C27H22F7N9O3 and a molecular weight of 653.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536418
Molecular FormulaC27H22F7N9O3
Molecular Weight653.52 g/mol
Exact Mass653.17
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCc3cnc[nH]3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F4N9O.C2HF3O2/c1-38-22-18(12-32-23(36-22)31-9-8-17-11-30-13-33-17)21(37-38)14-2-5-16(6-3-14)34-24(39)35-20-10-15(25(27,28)29)4-7-19(20)26;3-2(4,5)1(6)7/h2-7,10-13H,8-9H2,1H3,(H,30,33)(H,31,32,36)(H2,34,35,39);(H,6,7)
InChIKeyPSMNUSXFYWIVRU-UHFFFAOYSA-N
XLogP5.84
TPSA162.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.52
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536418) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCc3cnc[nH]3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is PSMNUSXFYWIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N9O.C2HF3O2/c1-38-22-18(12-32-23(36-22)31-9-8-17-11-30-13-33-17)21(37-38)14-2-5-16(6-3-14)34-24(39)35-20-10-15(25(27,28)29)4-7-19(20)26;3-2(4,5)1(6)7/h2-7,10-13H,8-9H2,1H3,(H,30,33)(H,31,32,36)(H2,34,35,39);(H,6,7).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 653.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).