[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

C27H26ClFN6O2 — CID 53353278

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H26ClFN6O2/c1-2-23-20(5-3-17-4-6-24(30)31-13-17)26(33-16-32-23)18-11-21(28)25(22(29)12-18)27(36)35-9-7-34(8-10-35)19-14-37-15-19/h4,6,11-13,16,19H,2,7-10,14-15H2,1H3,(H2,30,31)
InChIKeyWSMXFVZCUKPSTO-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.03
Rot. Bonds4

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (PubChem CID 53353278) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
PubChem CID53353278
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H26ClFN6O2/c1-2-23-20(5-3-17-4-6-24(30)31-13-17)26(33-16-32-23)18-11-21(28)25(22(29)12-18)27(36)35-9-7-34(8-10-35)19-14-37-15-19/h4,6,11-13,16,19H,2,7-10,14-15H2,1H3,(H2,30,31)
InChIKeyWSMXFVZCUKPSTO-UHFFFAOYSA-N
XLogP3.03
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (CID 53353278) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The InChIKey is WSMXFVZCUKPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-2-23-20(5-3-17-4-6-24(30)31-13-17)26(33-16-32-23)18-11-21(28)25(22(29)12-18)27(36)35-9-7-34(8-10-35)19-14-37-15-19/h4,6,11-13,16,19H,2,7-10,14-15H2,1H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone has a molecular weight of 521.00 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 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-chloro-6-fluorophenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).