methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate

C26H24F3N5O2 — CID 150277243

IUPACmethyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H24F3N5O2/c1-36-24(35)14-18-4-3-13-31-22(18)10-11-23-21(26(27,28)29)16-32-25(34-23)33-20-8-6-17(7-9-20)19-5-2-12-30-15-19/h3-4,6-9,13,16,19,30H,2,5,12,14-15H2,1H3,(H,32,33,34)
InChIKeyGEVDGLHQUWKQKC-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.22
Rot. Bonds5

About methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate

methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate (PubChem CID 150277243) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate
PubChem CID150277243
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H24F3N5O2/c1-36-24(35)14-18-4-3-13-31-22(18)10-11-23-21(26(27,28)29)16-32-25(34-23)33-20-8-6-17(7-9-20)19-5-2-12-30-15-19/h3-4,6-9,13,16,19,30H,2,5,12,14-15H2,1H3,(H,32,33,34)
InChIKeyGEVDGLHQUWKQKC-UHFFFAOYSA-N
XLogP4.22
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate (CID 150277243) is methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate is COC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate?
The InChIKey is GEVDGLHQUWKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-36-24(35)14-18-4-3-13-31-22(18)10-11-23-21(26(27,28)29)16-32-25(34-23)33-20-8-6-17(7-9-20)19-5-2-12-30-15-19/h3-4,6-9,13,16,19,30H,2,5,12,14-15H2,1H3,(H,32,33,34).
What are the key properties of methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate?
methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate has a molecular weight of 495.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate is sourced from PubChem (CID 150277243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).