1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol

C19H20F3N5O — CID 53308744

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H20F3N5O/c1-2-15-14(5-3-13-4-6-16(23)24-11-13)17(26-12-25-15)27-9-7-18(28,8-10-27)19(20,21)22/h4,6,11-12,28H,2,7-10H2,1H3,(H2,23,24)
InChIKeyAIDMXXRYUDRZOV-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.31
Rot. Bonds2

About 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 53308744) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID53308744
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H20F3N5O/c1-2-15-14(5-3-13-4-6-16(23)24-11-13)17(26-12-25-15)27-9-7-18(28,8-10-27)19(20,21)22/h4,6,11-12,28H,2,7-10H2,1H3,(H2,23,24)
InChIKeyAIDMXXRYUDRZOV-UHFFFAOYSA-N
XLogP2.31
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol (CID 53308744) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol is CCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is AIDMXXRYUDRZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-2-15-14(5-3-13-4-6-16(23)24-11-13)17(26-12-25-15)27-9-7-18(28,8-10-27)19(20,21)22/h4,6,11-12,28H,2,7-10H2,1H3,(H2,23,24).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 391.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 53308744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).