2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C25H21F3N6O — CID 58579740

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)18-3-1-2-17(13-18)21(35)12-15-4-8-19(9-5-15)30-24-29-11-10-22(32-24)31-23-14-20(33-34-23)16-6-7-16/h1-5,8-11,13-14,16H,6-7,12H2,(H3,29,30,31,32,33,34)
InChIKeyFUHJMKVQECHUCR-UHFFFAOYSA-N
MW478.48 g/mol
LogP6.01
Rot. Bonds8

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58579740) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58579740
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)18-3-1-2-17(13-18)21(35)12-15-4-8-19(9-5-15)30-24-29-11-10-22(32-24)31-23-14-20(33-34-23)16-6-7-16/h1-5,8-11,13-14,16H,6-7,12H2,(H3,29,30,31,32,33,34)
InChIKeyFUHJMKVQECHUCR-UHFFFAOYSA-N
XLogP6.01
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 58579740) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FUHJMKVQECHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)18-3-1-2-17(13-18)21(35)12-15-4-8-19(9-5-15)30-24-29-11-10-22(32-24)31-23-14-20(33-34-23)16-6-7-16/h1-5,8-11,13-14,16H,6-7,12H2,(H3,29,30,31,32,33,34).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 478.48 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58579740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).