[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone

C27H28F2N6O2 — CID 53353461

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28F2N6O2/c1-3-23-20(6-4-18-5-7-24(30)31-14-18)26(33-16-32-23)19-12-21(28)25(22(29)13-19)27(37)35-10-8-34(9-11-35)17(2)15-36/h5,7,12-14,16-17,36H,3,8-11,15H2,1-2H3,(H2,30,31)
InChIKeyFVKLSWBTKPIXFR-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.50
Rot. Bonds5

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone (PubChem CID 53353461) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
PubChem CID53353461
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28F2N6O2/c1-3-23-20(6-4-18-5-7-24(30)31-14-18)26(33-16-32-23)19-12-21(28)25(22(29)13-19)27(37)35-10-8-34(9-11-35)17(2)15-36/h5,7,12-14,16-17,36H,3,8-11,15H2,1-2H3,(H2,30,31)
InChIKeyFVKLSWBTKPIXFR-UHFFFAOYSA-N
XLogP2.50
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.50
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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone (CID 53353461) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The InChIKey is FVKLSWBTKPIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-3-23-20(6-4-18-5-7-24(30)31-14-18)26(33-16-32-23)19-12-21(28)25(22(29)13-19)27(37)35-10-8-34(9-11-35)17(2)15-36/h5,7,12-14,16-17,36H,3,8-11,15H2,1-2H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone has a molecular weight of 506.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).