[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H31F3N6O3 — CID 58073039

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H31F3N6O3/c1-2-25-23(6-3-20-4-8-27(34)35-18-20)28(37-19-36-25)21-5-7-24(26(17-21)42-30(31,32)33)29(40)39-11-9-22(10-12-39)38-13-15-41-16-14-38/h4-5,7-8,17-19,22H,2,9-16H2,1H3,(H2,34,35)
InChIKeyRHAZSSUCINKOFZ-UHFFFAOYSA-N
MW580.61 g/mol
LogP3.92
Rot. Bonds5

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 58073039) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID58073039
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H31F3N6O3/c1-2-25-23(6-3-20-4-8-27(34)35-18-20)28(37-19-36-25)21-5-7-24(26(17-21)42-30(31,32)33)29(40)39-11-9-22(10-12-39)38-13-15-41-16-14-38/h4-5,7-8,17-19,22H,2,9-16H2,1H3,(H2,34,35)
InChIKeyRHAZSSUCINKOFZ-UHFFFAOYSA-N
XLogP3.92
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 58073039) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is RHAZSSUCINKOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-2-25-23(6-3-20-4-8-27(34)35-18-20)28(37-19-36-25)21-5-7-24(26(17-21)42-30(31,32)33)29(40)39-11-9-22(10-12-39)38-13-15-41-16-14-38/h4-5,7-8,17-19,22H,2,9-16H2,1H3,(H2,34,35).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 580.61 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).