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

C28H30ClFN6O3S — CID 58072601

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H30ClFN6O3S/c1-3-24-21(7-5-19-6-8-25(31)32-17-19)27(34-18-33-24)20-15-22(29)26(23(30)16-20)28(37)36-12-10-35(11-13-36)9-4-14-40(2,38)39/h6,8,15-18H,3-4,9-14H2,1-2H3,(H2,31,32)
InChIKeyDOXIAEMKVAGAES-UHFFFAOYSA-N
MW585.11 g/mol
LogP3.07
Rot. Bonds7

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 58072601) has the molecular formula C28H30ClFN6O3S and a molecular weight of 585.11 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
PubChem CID58072601
Molecular FormulaC28H30ClFN6O3S
Molecular Weight585.11 g/mol
Exact Mass584.18
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H30ClFN6O3S/c1-3-24-21(7-5-19-6-8-25(31)32-17-19)27(34-18-33-24)20-15-22(29)26(23(30)16-20)28(37)36-12-10-35(11-13-36)9-4-14-40(2,38)39/h6,8,15-18H,3-4,9-14H2,1-2H3,(H2,31,32)
InChIKeyDOXIAEMKVAGAES-UHFFFAOYSA-N
XLogP3.07
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 53.07
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-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 58072601) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)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-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
The InChIKey is DOXIAEMKVAGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3S/c1-3-24-21(7-5-19-6-8-25(31)32-17-19)27(34-18-33-24)20-15-22(29)26(23(30)16-20)28(37)36-12-10-35(11-13-36)9-4-14-40(2,38)39/h6,8,15-18H,3-4,9-14H2,1-2H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 585.11 g/mol, XLogP of 3.07, 7 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-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).