1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C26H26F3N5O2 — CID 86721775

IUPAC1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H26F3N5O2/c1-2-22(35)34-13-11-17(12-14-34)15-31-25-23(24(30)32-16-33-25)18-3-7-20(8-4-18)36-21-9-5-19(6-10-21)26(27,28)29/h2-10,16-17H,1,11-15H2,(H3,30,31,32,33)
InChIKeyVCJNQOFKIGKBHE-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.37
Rot. Bonds7

About 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86721775) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID86721775
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H26F3N5O2/c1-2-22(35)34-13-11-17(12-14-34)15-31-25-23(24(30)32-16-33-25)18-3-7-20(8-4-18)36-21-9-5-19(6-10-21)26(27,28)29/h2-10,16-17H,1,11-15H2,(H3,30,31,32,33)
InChIKeyVCJNQOFKIGKBHE-UHFFFAOYSA-N
XLogP5.37
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 86721775) is 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VCJNQOFKIGKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-2-22(35)34-13-11-17(12-14-34)15-31-25-23(24(30)32-16-33-25)18-3-7-20(8-4-18)36-21-9-5-19(6-10-21)26(27,28)29/h2-10,16-17H,1,11-15H2,(H3,30,31,32,33).
What are the key properties of 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86721775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).