1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid

C27H28F7N7O3 — CID 44536439

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F4N7O.C2HF3O2/c1-35(22-10-11-30-23(34-22)31-12-15-36-13-2-3-14-36)19-7-5-18(6-8-19)32-24(37)33-21-16-17(25(27,28)29)4-9-20(21)26;3-2(4,5)1(6)7/h4-11,16H,2-3,12-15H2,1H3,(H,30,31,34)(H2,32,33,37);(H,6,7)
InChIKeyMWIONXZUOFZCBU-UHFFFAOYSA-N
MW631.55 g/mol
LogP6.19
Rot. Bonds8

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536439) has the molecular formula C27H28F7N7O3 and a molecular weight of 631.55 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536439
Molecular FormulaC27H28F7N7O3
Molecular Weight631.55 g/mol
Exact Mass631.21
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F4N7O.C2HF3O2/c1-35(22-10-11-30-23(34-22)31-12-15-36-13-2-3-14-36)19-7-5-18(6-8-19)32-24(37)33-21-16-17(25(27,28)29)4-9-20(21)26;3-2(4,5)1(6)7/h4-11,16H,2-3,12-15H2,1H3,(H,30,31,34)(H2,32,33,37);(H,6,7)
InChIKeyMWIONXZUOFZCBU-UHFFFAOYSA-N
XLogP6.19
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.55
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536439) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is MWIONXZUOFZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O.C2HF3O2/c1-35(22-10-11-30-23(34-22)31-12-15-36-13-2-3-14-36)19-7-5-18(6-8-19)32-24(37)33-21-16-17(25(27,28)29)4-9-20(21)26;3-2(4,5)1(6)7/h4-11,16H,2-3,12-15H2,1H3,(H,30,31,34)(H2,32,33,37);(H,6,7).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 631.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).