2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one

C24H26FN7O — CID 166176929

IUPAC2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIInChI=1S/C24H26FN7O/c1-2-31-10-7-16-13-17(3-5-19(16)23(31)33)22-20(25)15-28-24(30-22)29-21-6-4-18(14-27-21)32-11-8-26-9-12-32/h3-6,13-15,26H,2,7-12H2,1H3,(H,27,28,29,30)
InChIKeyCXRFVRQTMSLWOK-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.85
Rot. Bonds5

About 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one

2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166176929) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID166176929
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIInChI=1S/C24H26FN7O/c1-2-31-10-7-16-13-17(3-5-19(16)23(31)33)22-20(25)15-28-24(30-22)29-21-6-4-18(14-27-21)32-11-8-26-9-12-32/h3-6,13-15,26H,2,7-12H2,1H3,(H,27,28,29,30)
InChIKeyCXRFVRQTMSLWOK-UHFFFAOYSA-N
XLogP2.85
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166176929) is 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one is CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O.
What is the InChIKey of 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CXRFVRQTMSLWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-2-31-10-7-16-13-17(3-5-19(16)23(31)33)22-20(25)15-28-24(30-22)29-21-6-4-18(14-27-21)32-11-8-26-9-12-32/h3-6,13-15,26H,2,7-12H2,1H3,(H,27,28,29,30).
What are the key properties of 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one?
2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 447.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166176929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).