2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one

C27H22F2N6OS — CID 67000032

IUPAC2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one
SMILESO=C1CCCC1c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C27H22F2N6OS/c28-17-7-8-18(19-4-2-6-23(19)36)21(14-17)20-5-1-3-16-13-24(37-26(16)20)25-22(29)15-31-27(33-25)30-9-11-35-12-10-32-34-35/h1,3,5,7-8,10,12-15,19H,2,4,6,9,11H2,(H,30,31,33)
InChIKeyKQOWPAVUOZNSPE-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.84
Rot. Bonds7

About 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one

2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one (PubChem CID 67000032) has the molecular formula C27H22F2N6OS and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one
PubChem CID67000032
Molecular FormulaC27H22F2N6OS
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one
SMILESO=C1CCCC1c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C27H22F2N6OS/c28-17-7-8-18(19-4-2-6-23(19)36)21(14-17)20-5-1-3-16-13-24(37-26(16)20)25-22(29)15-31-27(33-25)30-9-11-35-12-10-32-34-35/h1,3,5,7-8,10,12-15,19H,2,4,6,9,11H2,(H,30,31,33)
InChIKeyKQOWPAVUOZNSPE-UHFFFAOYSA-N
XLogP5.84
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332520
5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272452
4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 51358638
5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 71050180
4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445122
5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25120564
5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272449
9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 66999998
(1R)-1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethanol
CID 25121616
2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
CID 59332497
4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 66738350
4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332517

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one?
The IUPAC name of 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one (CID 67000032) is 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one.
What is the SMILES notation for 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one?
The canonical SMILES for 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one is O=C1CCCC1c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.
What is the InChIKey of 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one?
The InChIKey is KQOWPAVUOZNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6OS/c28-17-7-8-18(19-4-2-6-23(19)36)21(14-17)20-5-1-3-16-13-24(37-26(16)20)25-22(29)15-31-27(33-25)30-9-11-35-12-10-32-34-35/h1,3,5,7-8,10,12-15,19H,2,4,6,9,11H2,(H,30,31,33).
What are the key properties of 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one?
2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one has a molecular weight of 516.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one is sourced from PubChem (CID 67000032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).