[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C26H27FN6O — CID 53354252

IUPAC[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1
InChIInChI=1S/C26H27FN6O/c1-4-23-21(8-5-18-6-10-24(28-2)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)33-13-11-32(3)12-14-33/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyKATWUOKWPSZQLO-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.07
Rot. Bonds4

About [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53354252) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID53354252
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1
InChIInChI=1S/C26H27FN6O/c1-4-23-21(8-5-18-6-10-24(28-2)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)33-13-11-32(3)12-14-33/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyKATWUOKWPSZQLO-UHFFFAOYSA-N
XLogP3.07
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 53354252) is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1.
What is the InChIKey of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KATWUOKWPSZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-23-21(8-5-18-6-10-24(28-2)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)33-13-11-32(3)12-14-33/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H,28,29).
What are the key properties of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 458.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).